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APOLLO-ZINC01702563

 MMsINC code: MMs00049849
Type: Neutral
Formula: C7H8O
SMILES:   O=C1C2C3C2CC1C3
InChI:   InChI=1/C7H8O/c8-7-3-1-4-5(2-3)6(4)7/h3-6H,1-2H2/t3-,4+,5-,6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 108.14 g/mol  logS: -0.43757  SlogP: 0.8413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.844598  Sterimol/B1: 2.03232  Sterimol/B2: 3.62163  Sterimol/B3: 3.93357
  Sterimol/B4: 4.58038  Sterimol/L: 7.31436 
 
 Surface and Volume Properties
  Accessible surface: 273.658  Positive charged surface: 175.807  Negative charged surface: 97.8507  Volume: 112.25
  Hydrophobic surface: 223.753  Hydrophilic surface: 49.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.