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NCID-ZINC01868553

 MMsINC code: MMs02375641
Type: Neutral
Formula: C9H14O3
SMILES:   O1CCCC(=O)CCCCC1=O
InChI:   InChI=1/C9H14O3/c10-8-4-1-2-6-9(11)12-7-3-5-8/h1-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.208 g/mol  logS: -0.72997  SlogP: 1.4529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196852  Sterimol/B1: 2.29833  Sterimol/B2: 3.27588  Sterimol/B3: 3.82916
  Sterimol/B4: 4.67579  Sterimol/L: 9.99941 
 
 Surface and Volume Properties
  Accessible surface: 340.584  Positive charged surface: 238.482  Negative charged surface: 102.102  Volume: 167
  Hydrophobic surface: 275.912  Hydrophilic surface: 64.672
 
 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.