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CHEMBRIDGE-ZINC01056002

 MMsINC code: MMs00654770
Type: Neutral
Formula: C16H19NO3
SMILES:   O1CCCC1C(NC(=O)c1oc2c(cccc2)c1C)C
InChI:   InChI=1/C16H19NO3/c1-10-12-6-3-4-7-14(12)20-15(10)16(18)17-11(2)13-8-5-9-19-13/h3-4,6-7,11,13H,5,8-9H2,1-2H3,(H,17,18)/t11-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.332 g/mol  logS: -4.31196  SlogP: 3.03852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370814  Sterimol/B1: 1.969  Sterimol/B2: 3.17385  Sterimol/B3: 3.61032
  Sterimol/B4: 7.34029  Sterimol/L: 16.4555 
 
 Surface and Volume Properties
  Accessible surface: 518.529  Positive charged surface: 352.236  Negative charged surface: 160.365  Volume: 271
  Hydrophobic surface: 453.612  Hydrophilic surface: 64.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.