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ACROSORGANICS-ZINC01531036

 MMsINC code: MMs00008963
Type: Neutral
Formula: C9H16O4
SMILES:   OC(=O)CCCCCCCC(O)=O
InChI:   InChI=1/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)

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Potential Energy
Epot(MMFF94)=-8.09042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.223 g/mol  logS: -1.29526  SlogP: 1.8863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276146  Sterimol/B1: 2.37501  Sterimol/B2: 2.37608  Sterimol/B3: 2.93566
  Sterimol/B4: 2.99878  Sterimol/L: 16.5267 
 
 Surface and Volume Properties
  Accessible surface: 424.504  Positive charged surface: 297.53  Negative charged surface: 126.974  Volume: 188.125
  Hydrophobic surface: 227.621  Hydrophilic surface: 196.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00008964
ACROSORGANICS-ZINC01531036