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NCID-ZINC01711231

 MMsINC code: MMs02338303
Type: Neutral
Formula: C8H16O3
SMILES:   O(C(=O)CC)CCC(OC)C
InChI:   InChI=1/C8H16O3/c1-4-8(9)11-6-5-7(2)10-3/h7H,4-6H2,1-3H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -0.87946  SlogP: 1.3646  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0409671  Sterimol/B1: 2.62328  Sterimol/B2: 2.81921  Sterimol/B3: 3.6339
  Sterimol/B4: 4.10521  Sterimol/L: 13.34 
 
 Surface and Volume Properties
  Accessible surface: 400.439  Positive charged surface: 312.735  Negative charged surface: 87.7049  Volume: 172.5
  Hydrophobic surface: 312.252  Hydrophilic surface: 88.187
 
 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.