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CHEMBRIDGE-ZINC05009704

 MMsINC code: MMs00825810
Type: Ionized
Formula: C14H20O4-2
SMILES:   O=C([O-])C1(CC(C)=C(CC1C(=O)[O-])C)CCCC
InChI:   InChI=1/C14H22O4/c1-4-5-6-14(13(17)18)8-10(3)9(2)7-11(14)12(15)16/h11H,4-8H2,1-3H3,(H,15,16)(H,17,18)/p-2/t11-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=51.2635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.31 g/mol  logS: -2.44281  SlogP: 0.4092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966325  Sterimol/B1: 3.10272  Sterimol/B2: 3.72921  Sterimol/B3: 4.14115
  Sterimol/B4: 6.55794  Sterimol/L: 13.7534 
 
 Surface and Volume Properties
  Accessible surface: 472.288  Positive charged surface: 291.021  Negative charged surface: 181.267  Volume: 254
  Hydrophobic surface: 318.37  Hydrophilic surface: 153.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00825809
CHEMBRIDGE-ZINC05009704