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PUBCHEM-ZINC00384039

 MMsINC code: MMs02668737
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)=88.7209 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: 0.054954  Sterimol/B1: 3.06131  Sterimol/B2: 3.65487  Sterimol/B3: 4.36713
  Sterimol/B4: 4.69209  Sterimol/L: 15.4399 
 
 Surface and Volume Properties
  Accessible surface: 481.321  Positive charged surface: 347.566  Negative charged surface: 133.755  Volume: 265.5
  Hydrophobic surface: 402.836  Hydrophilic surface: 78.485
 
 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.