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APOLLO-ZINC02559208

 MMsINC code: MMs00053650
Type: Neutral
Formula: C10H15NO3
SMILES:   o1cccc1CNCCC(OCC)=O
InChI:   InChI=1/C10H15NO3/c1-2-13-10(12)5-6-11-8-9-4-3-7-14-9/h3-4,7,11H,2,5-6,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.9593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.234 g/mol  logS: -1.49425  SlogP: 1.5888  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0400529  Sterimol/B1: 2.23215  Sterimol/B2: 3.06501  Sterimol/B3: 3.32478
  Sterimol/B4: 3.95026  Sterimol/L: 16.3084 
 
 Surface and Volume Properties
  Accessible surface: 454.474  Positive charged surface: 301.038  Negative charged surface: 153.437  Volume: 200.625
  Hydrophobic surface: 354.988  Hydrophilic surface: 99.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00053651
APOLLO-ZINC02559208