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ACROSORGANICS-ZINC00152340

 MMsINC code: MMs00004614
Type: Neutral
Formula: C6H8O2
SMILES:   o1c(ccc1C)CO
InChI:   InChI=1/C6H8O2/c1-5-2-3-6(4-7)8-5/h2-3,7H,4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.128 g/mol  logS: -1.22086  SlogP: 1.34672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607669  Sterimol/B1: 2.48795  Sterimol/B2: 2.49093  Sterimol/B3: 2.70373
  Sterimol/B4: 4.38477  Sterimol/L: 9.94165 
 
 Surface and Volume Properties
  Accessible surface: 301.486  Positive charged surface: 186.489  Negative charged surface: 114.997  Volume: 115.125
  Hydrophobic surface: 223.432  Hydrophilic surface: 78.054
 
 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.