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NCID-ZINC01732440

 MMsINC code: MMs02355193
Type: Neutral
Formula: C9H14O2
SMILES:   O(C(=O)C#CCC)CCCC
InChI:   InChI=1/C9H14O2/c1-3-5-7-9(10)11-8-6-4-2/h3-4,6,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.13039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.209 g/mol  logS: -2.80718  SlogP: 1.74311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232672  Sterimol/B1: 2.33916  Sterimol/B2: 2.37492  Sterimol/B3: 2.37579
  Sterimol/B4: 4.42643  Sterimol/L: 15.6815 
 
 Surface and Volume Properties
  Accessible surface: 415.651  Positive charged surface: 281.972  Negative charged surface: 133.68  Volume: 174.25
  Hydrophobic surface: 303.123  Hydrophilic surface: 112.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.