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PUBCHEM-ZINC03161024

 MMsINC code: MMs03003401
Type: Neutral
Formula: C12H8O4
SMILES:   OC(=O)C(=CC#Cc1ccccc1)C(O)=O
InChI:   InChI=1/C12H8O4/c13-11(14)10(12(15)16)8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=24.1384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.192 g/mol  logS: -2.79377  SlogP: 1.13371  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.59342e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09881  Sterimol/B3: 3.89741
  Sterimol/B4: 4.22005  Sterimol/L: 14.6916 
 
 Surface and Volume Properties
  Accessible surface: 428.218  Positive charged surface: 220.955  Negative charged surface: 207.264  Volume: 201.5
  Hydrophobic surface: 264.155  Hydrophilic surface: 164.063
 
 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


MMs03003402
PUBCHEM-ZINC03161024