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NCID-ZINC01711235

 MMsINC code: MMs02338307
Type: Neutral
Formula: C9H18O3
SMILES:   O(C(=O)CCC)CCC(OC)C
InChI:   InChI=1/C9H18O3/c1-4-5-9(10)12-7-6-8(2)11-3/h8H,4-7H2,1-3H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.24 g/mol  logS: -1.39468  SlogP: 1.7547  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0328723  Sterimol/B1: 2.57048  Sterimol/B2: 2.8127  Sterimol/B3: 3.63109
  Sterimol/B4: 4.10224  Sterimol/L: 14.4926 
 
 Surface and Volume Properties
  Accessible surface: 426.925  Positive charged surface: 334.569  Negative charged surface: 92.3557  Volume: 189.5
  Hydrophobic surface: 339.432  Hydrophilic surface: 87.493
 
 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.