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PUBCHEM-ZINC00384037

 MMsINC code: MMs02668735
Type: Neutral
Formula: C17H19NO2
SMILES:   O(C)c1cc2CCC3C(=CCN4C3CCC4=O)c2cc1
InChI:   InChI=1/C17H19NO2/c1-20-12-3-5-13-11(10-12)2-4-15-14(13)8-9-18-16(15)6-7-17(18)19/h3,5,8,10,15-16H,2,4,6-7,9H2,1H3/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.344 g/mol  logS: -2.82775  SlogP: 2.64557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621196  Sterimol/B1: 2.99119  Sterimol/B2: 3.93908  Sterimol/B3: 4.19847
  Sterimol/B4: 4.82536  Sterimol/L: 15.6663 
 
 Surface and Volume Properties
  Accessible surface: 486.227  Positive charged surface: 355.629  Negative charged surface: 130.597  Volume: 268.25
  Hydrophobic surface: 410.384  Hydrophilic surface: 75.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.