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NCID-ZINC00393408

 MMsINC code: MMs02214892
Type: Neutral
Formula: C6H10O2
SMILES:   O1C(=O)C(CC1C)C
InChI:   InChI=1/C6H10O2/c1-4-3-5(2)8-6(4)7/h4-5H,3H2,1-2H3/t4-,5+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.4415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: -0.76022  SlogP: 0.9579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236705  Sterimol/B1: 2.38608  Sterimol/B2: 2.42238  Sterimol/B3: 3.8647
  Sterimol/B4: 4.89785  Sterimol/L: 8.95599 
 
 Surface and Volume Properties
  Accessible surface: 290.261  Positive charged surface: 192.448  Negative charged surface: 97.8132  Volume: 117.75
  Hydrophobic surface: 184.393  Hydrophilic surface: 105.868
 
 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.