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NCID-ZINC04900083

 MMsINC code: MMs02414709
Type: Neutral
Formula: C6H10O2
SMILES:   O1CCC(CC)C1=O
InChI:   InChI=1/C6H10O2/c1-2-5-3-4-8-6(5)7/h5H,2-4H2,1H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.35844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: -0.94823  SlogP: 0.9595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14719  Sterimol/B1: 2.9225  Sterimol/B2: 2.95022  Sterimol/B3: 3.28986
  Sterimol/B4: 3.93232  Sterimol/L: 9.30872 
 
 Surface and Volume Properties
  Accessible surface: 286.813  Positive charged surface: 209.048  Negative charged surface: 77.7647  Volume: 116.75
  Hydrophobic surface: 206.276  Hydrophilic surface: 80.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.