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ACROSORGANICS-ZINC01757853

 MMsINC code: MMs00011859
Type: Ionized
Formula: C6H11O3-
SMILES:   OC(CCCC)C(=O)[O-]
InChI:   InChI=1/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/p-1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=18.2627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.151 g/mol  logS: -1.20371  SlogP: -0.7126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880233  Sterimol/B1: 2.90191  Sterimol/B2: 2.92548  Sterimol/B3: 3.10822
  Sterimol/B4: 3.74998  Sterimol/L: 11.3264 
 
 Surface and Volume Properties
  Accessible surface: 320.243  Positive charged surface: 204.801  Negative charged surface: 115.442  Volume: 130.125
  Hydrophobic surface: 179.011  Hydrophilic surface: 141.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00011858
ACROSORGANICS-ZINC01757853