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PUBCHEM-ZINC05820095

 MMsINC code: MMs03399112
Type: Neutral
Formula: C9H16O2
SMILES:   O=C(CCCCC)CCC=O
InChI:   InChI=1/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h8H,2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.87326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.225 g/mol  logS: -1.47307  SlogP: 2.1149  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0379393  Sterimol/B1: 2.50488  Sterimol/B2: 2.51704  Sterimol/B3: 2.53971
  Sterimol/B4: 3.4155  Sterimol/L: 14.9545 
 
 Surface and Volume Properties
  Accessible surface: 400.337  Positive charged surface: 293.863  Negative charged surface: 106.473  Volume: 174.5
  Hydrophobic surface: 284.498  Hydrophilic surface: 115.839
 
 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: no related molecules available.