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PUBCHEM-ZINC03071597

 MMsINC code: MMs02989309
Type: Neutral
Formula: C9H13NO2
SMILES:   o1cccc1CNC(=O)C(C)C
InChI:   InChI=1/C9H13NO2/c1-7(2)9(11)10-6-8-4-3-5-12-8/h3-5,7H,6H2,1-2H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.79881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.208 g/mol  logS: -1.69348  SlogP: 1.8182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814755  Sterimol/B1: 3.08005  Sterimol/B2: 3.13254  Sterimol/B3: 3.38803
  Sterimol/B4: 4.13261  Sterimol/L: 12.5517 
 
 Surface and Volume Properties
  Accessible surface: 391.427  Positive charged surface: 237.105  Negative charged surface: 154.322  Volume: 172.875
  Hydrophobic surface: 292.489  Hydrophilic surface: 98.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.