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ACROSORGANICS-ZINC01684095

 MMsINC code: MMs00010874
Type: Neutral
Formula: C9H16O4
SMILES:   O(C(=O)CCCCCC(OC)=O)C
InChI:   InChI=1/C9H16O4/c1-12-8(10)6-4-3-5-7-9(11)13-2/h3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.0943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.223 g/mol  logS: -1.08948  SlogP: 1.2829  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0236525  Sterimol/B1: 2.37518  Sterimol/B2: 2.37547  Sterimol/B3: 2.61137
  Sterimol/B4: 3.32235  Sterimol/L: 16.99 
 
 Surface and Volume Properties
  Accessible surface: 438.065  Positive charged surface: 356.985  Negative charged surface: 81.0802  Volume: 194.625
  Hydrophobic surface: 351.422  Hydrophilic surface: 86.643
 
 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.