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NCID-ZINC01674643

 MMsINC code: MMs02310159
Type: Neutral
Formula: C8H10O2
SMILES:   O=C1C2CC(C1)C(=O)CC2
InChI:   InChI=1/C8H10O2/c9-7-2-1-5-3-6(7)4-8(5)10/h5-6H,1-4H2/t5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.3205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.166 g/mol  logS: -0.23126  SlogP: 0.9446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.666892  Sterimol/B1: 3.13711  Sterimol/B2: 3.52112  Sterimol/B3: 3.67792
  Sterimol/B4: 5.06758  Sterimol/L: 7.79671 
 
 Surface and Volume Properties
  Accessible surface: 298.164  Positive charged surface: 184.04  Negative charged surface: 114.124  Volume: 132.375
  Hydrophobic surface: 213.033  Hydrophilic surface: 85.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.