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ENAMINE-ZINC04640521

 MMsINC code: MMs01550752
Type: Neutral
Formula: C9H14O2
SMILES:   O=C1CC(CC(=O)C1)CCC
InChI:   InChI=1/C9H14O2/c1-2-3-7-4-8(10)6-9(11)5-7/h7H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.209 g/mol  logS: -1.79527  SlogP: 1.7248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979742  Sterimol/B1: 2.8197  Sterimol/B2: 3.03448  Sterimol/B3: 3.8444
  Sterimol/B4: 4.13634  Sterimol/L: 11.2996 
 
 Surface and Volume Properties
  Accessible surface: 350.175  Positive charged surface: 227.281  Negative charged surface: 122.895  Volume: 162.125
  Hydrophobic surface: 239.613  Hydrophilic surface: 110.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01550754
ENAMINE-ZINC04640521


MMs01550753
ENAMINE-ZINC04640521