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NCID-ZINC05104856

 MMsINC code: MMs02441153
Type: Ionized
Formula: C11H14O4-2
SMILES:   O=C([O-])CC1C2CC(CC2)C1CC(=O)[O-]
InChI:   InChI=1/C11H16O4/c12-10(13)4-8-6-1-2-7(3-6)9(8)5-11(14)15/h6-9H,1-5H2,(H,12,13)(H,14,15)/p-2/t6-,7+,8+,9-

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Potential Energy
Epot(MMFF94)=49.9263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.229 g/mol  logS: -2.64252  SlogP: -1.0713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27112  Sterimol/B1: 2.3586  Sterimol/B2: 2.6803  Sterimol/B3: 3.9501
  Sterimol/B4: 6.48257  Sterimol/L: 10.7457 
 
 Surface and Volume Properties
  Accessible surface: 387.581  Positive charged surface: 217.261  Negative charged surface: 170.32  Volume: 195.875
  Hydrophobic surface: 210.626  Hydrophilic surface: 176.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs02441152
NCID-ZINC05104856