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NCID-ZINC04095559

 MMsINC code: MMs02382530
Type: Neutral
Formula: C6H10O2
SMILES:   OC1CCCCC1=O
InChI:   InChI=1/C6H10O2/c7-5-3-1-2-4-6(5)8/h5,7H,1-4H2/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: -0.35542  SlogP: 0.4904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233595  Sterimol/B1: 2.59627  Sterimol/B2: 2.60677  Sterimol/B3: 3.12398
  Sterimol/B4: 4.91549  Sterimol/L: 8.63442 
 
 Surface and Volume Properties
  Accessible surface: 281.441  Positive charged surface: 197.663  Negative charged surface: 83.7779  Volume: 114.375
  Hydrophobic surface: 193.133  Hydrophilic surface: 88.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.