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NCID-ZINC01769326

 MMsINC code: MMs02370799
Type: Neutral
Formula: C7H10O2
SMILES:   o1cccc1CCCO
InChI:   InChI=1/C7H10O2/c8-5-1-3-7-4-2-6-9-7/h2,4,6,8H,1,3,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.5513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.155 g/mol  logS: -1.17071  SlogP: 1.20447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858145  Sterimol/B1: 2.53254  Sterimol/B2: 3.05626  Sterimol/B3: 3.31624
  Sterimol/B4: 3.52571  Sterimol/L: 11.3129 
 
 Surface and Volume Properties
  Accessible surface: 325.894  Positive charged surface: 211.322  Negative charged surface: 114.572  Volume: 130.25
  Hydrophobic surface: 260.895  Hydrophilic surface: 64.999
 
 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.