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MAYBRIDGE-ZINC00159512

 MMsINC code: MMs02143819
Type: Neutral
Formula: C8H13NO
SMILES:   OCC(n1cccc1)(C)C
InChI:   InChI=1/C8H13NO/c1-8(2,7-10)9-5-3-4-6-9/h3-6,10H,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.198 g/mol  logS: -0.17399  SlogP: 1.527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225056  Sterimol/B1: 2.37588  Sterimol/B2: 2.5011  Sterimol/B3: 4.68226
  Sterimol/B4: 4.87335  Sterimol/L: 10.028 
 
 Surface and Volume Properties
  Accessible surface: 335.231  Positive charged surface: 217.295  Negative charged surface: 117.935  Volume: 153.375
  Hydrophobic surface: 230.954  Hydrophilic surface: 104.277
 
 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.