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CHEMBLOCK-ZINC00573957

 MMsINC code: MMs00505564
Type: Neutral
Formula: C10H13NO2
SMILES:   o1cccc1C(=O)N1CCCCC1
InChI:   InChI=1/C10H13NO2/c12-10(9-5-4-8-13-9)11-6-2-1-3-7-11/h4-5,8H,1-3,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.93074  SlogP: 1.9057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755018  Sterimol/B1: 2.76138  Sterimol/B2: 3.39235  Sterimol/B3: 3.95273
  Sterimol/B4: 4.28164  Sterimol/L: 11.7785 
 
 Surface and Volume Properties
  Accessible surface: 376.147  Positive charged surface: 250.106  Negative charged surface: 126.04  Volume: 178.125
  Hydrophobic surface: 340.418  Hydrophilic surface: 35.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.