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NCID-ZINC05048912

 MMsINC code: MMs02432914
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=216.322 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: 0.5738  Sterimol/B1: 2.34124  Sterimol/B2: 2.55858  Sterimol/B3: 4.22445
  Sterimol/B4: 4.95844  Sterimol/L: 7.86 
 
 Surface and Volume Properties
  Accessible surface: 281.813  Positive charged surface: 102.779  Negative charged surface: 69.7856  Volume: 123.25
  Hydrophobic surface: 239.606  Hydrophilic surface: 42.207
 
 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.