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CHEMBRIDGE-ZINC03958639

 MMsINC code: MMs00757855
Type: Neutral
Formula: C10H15NO2
SMILES:   o1cccc1C(=O)NCCC(C)C
InChI:   InChI=1/C10H15NO2/c1-8(2)5-6-11-10(12)9-4-3-7-13-9/h3-4,7-8H,5-6H2,1-2H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.1244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -2.842  SlogP: 2.0555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378527  Sterimol/B1: 2.56743  Sterimol/B2: 2.61473  Sterimol/B3: 3.47872
  Sterimol/B4: 4.73614  Sterimol/L: 14.4861 
 
 Surface and Volume Properties
  Accessible surface: 415.6  Positive charged surface: 262.193  Negative charged surface: 153.407  Volume: 191.125
  Hydrophobic surface: 315.002  Hydrophilic surface: 100.598
 
 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.