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PUBCHEM-ZINC05820900

 MMsINC code: MMs03399913
Type: Neutral
Formula: C10H18O3
SMILES:   O1C(CCC1=O)C(O)CCCCC
InChI:   InChI=1/C10H18O3/c1-2-3-4-5-8(11)9-6-7-10(12)13-9/h8-9,11H,2-7H2,1H3/t8-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.251 g/mol  logS: -2.10334  SlogP: 1.6332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602048  Sterimol/B1: 3.0487  Sterimol/B2: 3.21891  Sterimol/B3: 3.93537
  Sterimol/B4: 4.31813  Sterimol/L: 14.4207 
 
 Surface and Volume Properties
  Accessible surface: 422.341  Positive charged surface: 305.09  Negative charged surface: 117.251  Volume: 195.75
  Hydrophobic surface: 296.153  Hydrophilic surface: 126.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.