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ASINEX-ZINC00294585

 MMsINC code: MMs00111665
Type: Neutral
Formula: C10H13NO2
SMILES:   o1nc2c(c1C)C(=O)CC(C2)(C)C
InChI:   InChI=1/C10H13NO2/c1-6-9-7(11-13-6)4-10(2,3)5-8(9)12/h4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -2.10045  SlogP: 2.13809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158213  Sterimol/B1: 3.39198  Sterimol/B2: 3.49977  Sterimol/B3: 3.66074
  Sterimol/B4: 4.57388  Sterimol/L: 11.1718 
 
 Surface and Volume Properties
  Accessible surface: 359.343  Positive charged surface: 213.14  Negative charged surface: 146.203  Volume: 176.5
  Hydrophobic surface: 266.498  Hydrophilic surface: 92.845
 
 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: no related molecules available.