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OTAVA-ZINC05010582

 MMsINC code: MMs02586836
Type: Ionized
Formula: C25H30NO5+
SMILES:   O1C(C[NH+](CC1C)Cc1c2OC(C)=C(Oc3cc(cc(c3)C)C)C(=O)c2ccc1O)C
InChI:   InChI=1/C25H29NO5/c1-14-8-15(2)10-19(9-14)31-24-18(5)30-25-20(23(24)28)6-7-22(27)21(25)13-26-11-16(3)29-17(4)12-26/h6-10,16-17,27H,11-13H2,1-5H3/p+1/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.517 g/mol  logS: -5.98554  SlogP: 3.35314  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.179754  Sterimol/B1: 2.52474  Sterimol/B2: 3.21508  Sterimol/B3: 7.58625
  Sterimol/B4: 8.47904  Sterimol/L: 16.5436 
 
 Surface and Volume Properties
  Accessible surface: 710.004  Positive charged surface: 490.368  Negative charged surface: 219.636  Volume: 421.375
  Hydrophobic surface: 586.623  Hydrophilic surface: 123.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02586835
OTAVA-ZINC05010582