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NCID-ZINC04972434

 MMsINC code: MMs02421153
Type: Ionized
Formula: C10H12O4-2
SMILES:   O=C([O-])CC1CC=CCC1CC(=O)[O-]
InChI:   InChI=1/C10H14O4/c11-9(12)5-7-3-1-2-4-8(7)6-10(13)14/h1-2,7-8H,3-6H2,(H,11,12)(H,13,14)/p-2/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=25.7708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.202 g/mol  logS: -1.06502  SlogP: -1.1512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153694  Sterimol/B1: 3.00218  Sterimol/B2: 3.53369  Sterimol/B3: 3.68476
  Sterimol/B4: 4.9112  Sterimol/L: 11.2227 
 
 Surface and Volume Properties
  Accessible surface: 381.447  Positive charged surface: 196.876  Negative charged surface: 184.571  Volume: 182.125
  Hydrophobic surface: 172.782  Hydrophilic surface: 208.665
 
 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:


MMs02421152
NCID-ZINC04972434