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NCID-ZINC04974335

 MMsINC code: MMs02422329
Type: Neutral
Formula: C9H16O3
SMILES:   O1CCCC1CCC(OCC)=O
InChI:   InChI=1/C9H16O3/c1-2-11-9(10)6-5-8-4-3-7-12-8/h8H,2-7H2,1H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.224 g/mol  logS: -1.10463  SlogP: 1.5087  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0437469  Sterimol/B1: 2.81572  Sterimol/B2: 2.84488  Sterimol/B3: 2.92911
  Sterimol/B4: 3.77609  Sterimol/L: 14.4138 
 
 Surface and Volume Properties
  Accessible surface: 408.539  Positive charged surface: 322.717  Negative charged surface: 85.8219  Volume: 178.625
  Hydrophobic surface: 334.641  Hydrophilic surface: 73.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.