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ASINEX-ZINC04502925

 MMsINC code: MMs00344605
Type: Neutral
Formula: C9H13NO
SMILES:   O=Cc1n(ccc1)C(C)(C)C
InChI:   InChI=1/C9H13NO/c1-9(2,3)10-6-4-5-8(10)7-11/h4-7H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.209 g/mol  logS: -0.86277  SlogP: 2.3671  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.246911  Sterimol/B1: 2.63091  Sterimol/B2: 3.6198  Sterimol/B3: 3.62849
  Sterimol/B4: 5.82409  Sterimol/L: 9.46447 
 
 Surface and Volume Properties
  Accessible surface: 340.944  Positive charged surface: 192.402  Negative charged surface: 148.541  Volume: 162.625
  Hydrophobic surface: 215.123  Hydrophilic surface: 125.821
 
 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.