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NCID-ZINC05179297

 MMsINC code: MMs02445713
Type: Ionized
Formula: C11H12O4-2
SMILES:   O=C([O-])C1C2CC(C=C2)C1CCC(=O)[O-]
InChI:   InChI=1/C11H14O4/c12-9(13)4-3-8-6-1-2-7(5-6)10(8)11(14)15/h1-2,6-8,10H,3-5H2,(H,12,13)(H,14,15)/p-2/t6-,7+,8+,10-/m0/s1

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Potential Energy
Epot(MMFF94)=60.6025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.213 g/mol  logS: -1.16475  SlogP: -1.2953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190541  Sterimol/B1: 2.1744  Sterimol/B2: 3.90817  Sterimol/B3: 4.48173
  Sterimol/B4: 5.31901  Sterimol/L: 11.7757 
 
 Surface and Volume Properties
  Accessible surface: 389.607  Positive charged surface: 211.119  Negative charged surface: 178.488  Volume: 190.375
  Hydrophobic surface: 184.63  Hydrophilic surface: 204.977
 
 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:


MMs02445712
NCID-ZINC05179297