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MAYBRIDGE-ZINC00105263

 MMsINC code: MMs02132399
Type: Neutral
Formula: C14H12O4
SMILES:   O(C(=O)c1ccccc1C(O)=O)C(\C=C\C)C#C
InChI:   InChI=1/C14H12O4/c1-3-7-10(4-2)18-14(17)12-9-6-5-8-11(12)13(15)16/h2-3,5-10H,1H3,(H,15,16)/b7-3+/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.246 g/mol  logS: -3.48129  SlogP: 2.11951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447316  Sterimol/B1: 3.09836  Sterimol/B2: 3.25984  Sterimol/B3: 3.89021
  Sterimol/B4: 6.79806  Sterimol/L: 13.7452 
 
 Surface and Volume Properties
  Accessible surface: 492.767  Positive charged surface: 269.355  Negative charged surface: 223.412  Volume: 239.125
  Hydrophobic surface: 358.637  Hydrophilic surface: 134.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02132400
MAYBRIDGE-ZINC00105263