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PUBCHEM-ZINC02890556

 MMsINC code: MMs02955037
Type: Neutral
Formula: C21H15NO3
SMILES:   O(C)c1c2c(cccc2)c(cc1)\C=C(/C#N)\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C21H15NO3/c1-25-20-11-10-16(18-4-2-3-5-19(18)20)12-17(13-22)14-6-8-15(9-7-14)21(23)24/h2-12H,1H3,(H,23,24)/b17-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.355 g/mol  logS: -5.91678  SlogP: 4.61078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197005  Sterimol/B1: 2.2495  Sterimol/B2: 2.66231  Sterimol/B3: 3.86433
  Sterimol/B4: 8.13454  Sterimol/L: 17.8202 
 
 Surface and Volume Properties
  Accessible surface: 581.148  Positive charged surface: 325.582  Negative charged surface: 243.924  Volume: 317.75
  Hydrophobic surface: 425.563  Hydrophilic surface: 155.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02955038
PUBCHEM-ZINC02890556