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IBS-ZINC02111107

 MMsINC code: MMs01787540
Type: Neutral
Formula: C18H29NO2
SMILES:   O1CCC(CC1(C)C)CNCc1ccc(OC(C)C)cc1
InChI:   InChI=1/C18H29NO2/c1-14(2)21-17-7-5-15(6-8-17)12-19-13-16-9-10-20-18(3,4)11-16/h5-8,14,16,19H,9-13H2,1-4H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.435 g/mol  logS: -3.25595  SlogP: 4.035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564396  Sterimol/B1: 2.85343  Sterimol/B2: 3.19171  Sterimol/B3: 4.2318
  Sterimol/B4: 5.91452  Sterimol/L: 18.4422 
 
 Surface and Volume Properties
  Accessible surface: 602.016  Positive charged surface: 446.021  Negative charged surface: 155.995  Volume: 318.875
  Hydrophobic surface: 495.973  Hydrophilic surface: 106.043
 
 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


MMs01787541
IBS-ZINC02111107