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CHEMBRIDGE-ZINC04810896

 MMsINC code: MMs00789428
Type: Neutral
Formula: C20H15NO4
SMILES:   O(CC#C)c1ccc(cc1OC)\C=C(\C#N)/c1ccc(cc1)C(O)=O
InChI:   InChI=1/C20H15NO4/c1-3-10-25-18-9-4-14(12-19(18)24-2)11-17(13-21)15-5-7-16(8-6-15)20(22)23/h1,4-9,11-12H,10H2,2H3,(H,22,23)/b17-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.343 g/mol  logS: -5.00793  SlogP: 3.46959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160688  Sterimol/B1: 2.62675  Sterimol/B2: 3.49129  Sterimol/B3: 4.8949
  Sterimol/B4: 8.85593  Sterimol/L: 13.0819 
 
 Surface and Volume Properties
  Accessible surface: 599.138  Positive charged surface: 334.302  Negative charged surface: 264.837  Volume: 320.375
  Hydrophobic surface: 386.081  Hydrophilic surface: 213.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00789429
CHEMBRIDGE-ZINC04810896