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ASINEX-ZINC03882734

 MMsINC code: MMs00291747
Type: Neutral
Formula: C7H11NO
SMILES:   o1cccc1CCCN
InChI:   InChI=1/C7H11NO/c8-5-1-3-7-4-2-6-9-7/h2,4,6H,1,3,5,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.73605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.171 g/mol  logS: -1.06461  SlogP: 1.17087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971535  Sterimol/B1: 2.64683  Sterimol/B2: 2.84731  Sterimol/B3: 3.36279
  Sterimol/B4: 3.51723  Sterimol/L: 11.346 
 
 Surface and Volume Properties
  Accessible surface: 333.468  Positive charged surface: 225.9  Negative charged surface: 107.567  Volume: 134.75
  Hydrophobic surface: 254.214  Hydrophilic surface: 79.254
 
 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


MMs00291748
ASINEX-ZINC03882734