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NCID-ZINC01712071

 MMsINC code: MMs02338904
Type: Neutral
Formula: C8H10O
SMILES:   O=C1C2C3C(C2)CC1C3
InChI:   InChI=1/C8H10O/c9-8-5-1-4-2-7(8)6(4)3-5/h4-7H,1-3H2/t4-,5-,6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.167 g/mol  logS: -0.95279  SlogP: 1.2314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.682276  Sterimol/B1: 2.49978  Sterimol/B2: 2.57196  Sterimol/B3: 4.65568
  Sterimol/B4: 5.08479  Sterimol/L: 7.91106 
 
 Surface and Volume Properties
  Accessible surface: 289.075  Positive charged surface: 101.725  Negative charged surface: 64.4183  Volume: 124.375
  Hydrophobic surface: 244.59  Hydrophilic surface: 44.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.