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NCID-ZINC05369132

 MMsINC code: MMs02455307
Type: Neutral
Formula: C7H10O2
SMILES:   OC1CCCC(=O)C=C1
InChI:   InChI=1/C7H10O2/c8-6-2-1-3-7(9)5-4-6/h4-6,8H,1-3H2/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.155 g/mol  logS: -0.65947  SlogP: 0.6565  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.435557  Sterimol/B1: 3.16993  Sterimol/B2: 3.20283  Sterimol/B3: 3.2282
  Sterimol/B4: 4.60202  Sterimol/L: 7.90894 
 
 Surface and Volume Properties
  Accessible surface: 292.684  Positive charged surface: 201.361  Negative charged surface: 91.3227  Volume: 125.75
  Hydrophobic surface: 202.49  Hydrophilic surface: 90.194
 
 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.