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ASINEX-ZINC04476139

 MMsINC code: MMs00339793
Type: Neutral
Formula: C11H15NO3
SMILES:   o1cccc1C(OC1CCN(CC1)C)=O
InChI:   InChI=1/C11H15NO3/c1-12-6-4-9(5-7-12)15-11(13)10-3-2-8-14-10/h2-3,8-9H,4-7H2,1H3

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Potential Energy
Epot(MMFF94)=25.7614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.245 g/mol  logS: -1.96845  SlogP: 1.5306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560016  Sterimol/B1: 3.00174  Sterimol/B2: 3.19644  Sterimol/B3: 3.26361
  Sterimol/B4: 3.75834  Sterimol/L: 14.7441 
 
 Surface and Volume Properties
  Accessible surface: 435.553  Positive charged surface: 306.635  Negative charged surface: 128.918  Volume: 207.625
  Hydrophobic surface: 387.625  Hydrophilic surface: 47.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00339794
ASINEX-ZINC04476139