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PUBCHEM-ZINC05849759

 MMsINC code: MMs03416049
Type: Ionized
Formula: C13H18O6-2
SMILES:   OC1CCC(CC1C(=O)[O-])C(=O)CCCCC(=O)[O-]
InChI:   InChI=1/C13H20O6/c14-10(3-1-2-4-12(16)17)8-5-6-11(15)9(7-8)13(18)19/h8-9,11,15H,1-7H2,(H,16,17)(H,18,19)/p-2/t8-,9+,11-/m1/s1

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Potential Energy
Epot(MMFF94)=11.4467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.281 g/mol  logS: -0.66642  SlogP: -1.6071  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0801235  Sterimol/B1: 2.46626  Sterimol/B2: 2.93826  Sterimol/B3: 3.60865
  Sterimol/B4: 7.02252  Sterimol/L: 15.3498 
 
 Surface and Volume Properties
  Accessible surface: 488.627  Positive charged surface: 292.653  Negative charged surface: 195.974  Volume: 246.875
  Hydrophobic surface: 264.16  Hydrophilic surface: 224.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 3
 
 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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MMs03416048
PUBCHEM-ZINC05849759