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NCID-ZINC04972290

 MMsINC code: MMs02420987
Type: Neutral
Formula: C12H10O4
SMILES:   OC(=O)\C=C\c1ccc(cc1)\C=C/C(O)=O
InChI:   InChI=1/C12H10O4/c13-11(14)7-5-9-1-2-10(4-3-9)6-8-12(15)16/h1-8H,(H,13,14)(H,15,16)/b7-5-,8-6+

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Potential Energy
Epot(MMFF94)=58.0903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.208 g/mol  logS: -2.33532  SlogP: 1.8822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385426  Sterimol/B1: 2.12453  Sterimol/B2: 2.75124  Sterimol/B3: 3.54344
  Sterimol/B4: 5.08071  Sterimol/L: 14.4502 
 
 Surface and Volume Properties
  Accessible surface: 421.99  Positive charged surface: 225.929  Negative charged surface: 196.061  Volume: 200.625
  Hydrophobic surface: 237.628  Hydrophilic surface: 184.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs02420988
NCID-ZINC04972290