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NCID-ZINC01694319

 MMsINC code: MMs02325545
Type: Neutral
Formula: C9H16O4
SMILES:   O(C(=O)CC)CCCOC(=O)CC
InChI:   InChI=1/C9H16O4/c1-3-8(10)12-6-5-7-13-9(11)4-2/h3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.74653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.223 g/mol  logS: -1.02691  SlogP: 1.2829  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0205461  Sterimol/B1: 2.37514  Sterimol/B2: 2.37548  Sterimol/B3: 2.8107
  Sterimol/B4: 3.0614  Sterimol/L: 17.0103 
 
 Surface and Volume Properties
  Accessible surface: 446.574  Positive charged surface: 328.831  Negative charged surface: 117.743  Volume: 188
  Hydrophobic surface: 325.306  Hydrophilic surface: 121.268
 
 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.