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PUBCHEM-ZINC05840273

MMsINC code: MMs03410396

Type: Ionized
Formula: C14H21O4-
SMILES:   OC1CCC(CC1C(=O)[O-])C(=O)C1CCCCC1
InChI:   InChI=1/C14H22O4/c15-12-7-6-10(8-11(12)14(17)18)13(16)9-4-2-1-3-5-9/h9-12,15H,1-8H2,(H,17,18)/p-1/t10-,11+,12-/m0/s1

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Potential Energy
Epot(MMFF94)=12.5321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.318 g/mol  logS: -2.09727  SlogP: 0.6629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102213  Sterimol/B1: 3.1012  Sterimol/B2: 3.61972  Sterimol/B3: 4.16531
  Sterimol/B4: 4.58311  Sterimol/L: 13.2411 
 
 Surface and Volume Properties
  Accessible surface: 461.399  Positive charged surface: 321.013  Negative charged surface: 140.386  Volume: 248.5
  Hydrophobic surface: 341.777  Hydrophilic surface: 119.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs03410395
PUBCHEM-ZINC05840273