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AURORAFEINCHEMIE-ZINC04041775

 MMsINC code: MMs00464072
Type: Neutral
Formula: C26H34N2O3
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(CNCCc2c3cc(OC)ccc3[nH]c2)C1=O
InChI:   InChI=1/C26H34N2O3/c1-16-5-4-9-26(2)13-24-20(12-22(16)26)21(25(29)31-24)15-27-10-8-17-14-28-23-7-6-18(30-3)11-19(17)23/h6-7,11,14,20-22,24,27-28H,1,4-5,8-10,12-13,15H2,2-3H3/t20-,21-,22-,24-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.569 g/mol  logS: -5.32473  SlogP: 4.62277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472512  Sterimol/B1: 3.12405  Sterimol/B2: 3.79606  Sterimol/B3: 4.87744
  Sterimol/B4: 7.59519  Sterimol/L: 19.5097 
 
 Surface and Volume Properties
  Accessible surface: 712.014  Positive charged surface: 507.844  Negative charged surface: 199.273  Volume: 423.625
  Hydrophobic surface: 557.488  Hydrophilic surface: 154.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00464073
AURORAFEINCHEMIE-ZINC04041775