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IBS-ZINC06760423

 MMsINC code: MMs01970961
Type: Neutral
Formula: C20H29NO3
SMILES:   o1cccc1C(C(C)C)CCNCCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C20H29NO3/c1-15(2)17(18-6-5-13-24-18)10-12-21-11-9-16-7-8-19(22-3)20(14-16)23-4/h5-8,13-15,17,21H,9-12H2,1-4H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.456 g/mol  logS: -4.30253  SlogP: 4.25877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533743  Sterimol/B1: 3.38707  Sterimol/B2: 4.47584  Sterimol/B3: 4.78957
  Sterimol/B4: 6.02645  Sterimol/L: 18.8278 
 
 Surface and Volume Properties
  Accessible surface: 660.41  Positive charged surface: 490.356  Negative charged surface: 170.054  Volume: 353
  Hydrophobic surface: 581.643  Hydrophilic surface: 78.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01970962
IBS-ZINC06760423