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AURORAFEINCHEMIE-ZINC04028527

 MMsINC code: MMs00462844
Type: Neutral
Formula: C23H31NO3
SMILES:   O1C2C(CC3C(C2)(CCCC23OC2)C)C(CNCCc2ccccc2)C1=O
InChI:   InChI=1/C23H31NO3/c1-22-9-5-10-23(15-26-23)20(22)12-17-18(21(25)27-19(17)13-22)14-24-11-8-16-6-3-2-4-7-16/h2-4,6-7,17-20,24H,5,8-15H2,1H3/t17-,18-,19-,20+,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.505 g/mol  logS: -4.15601  SlogP: 3.34567  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0583518  Sterimol/B1: 2.44479  Sterimol/B2: 2.92772  Sterimol/B3: 5.23651
  Sterimol/B4: 6.62802  Sterimol/L: 19.5332 
 
 Surface and Volume Properties
  Accessible surface: 630.963  Positive charged surface: 407.927  Negative charged surface: 223.037  Volume: 372
  Hydrophobic surface: 545.705  Hydrophilic surface: 85.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00462845
AURORAFEINCHEMIE-ZINC04028527