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PUBCHEM-ZINC02849031

 MMsINC code: MMs02937246
Type: Neutral
Formula: C21H14ClNO3
SMILES:   Clc1ccc(cc1)/C(=C/c1oc(cc1)-c1cc(ccc1C)C(O)=O)/C#N
InChI:   InChI=1/C21H14ClNO3/c1-13-2-3-15(21(24)25)11-19(13)20-9-8-18(26-20)10-16(12-23)14-4-6-17(22)7-5-14/h2-11H,1H3,(H,24,25)/b16-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.8 g/mol  logS: -7.34348  SlogP: 5.6708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762913  Sterimol/B1: 2.53943  Sterimol/B2: 2.56677  Sterimol/B3: 5.53234
  Sterimol/B4: 6.64999  Sterimol/L: 19.8533 
 
 Surface and Volume Properties
  Accessible surface: 612.557  Positive charged surface: 295.035  Negative charged surface: 317.522  Volume: 334.125
  Hydrophobic surface: 470.203  Hydrophilic surface: 142.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02937247
PUBCHEM-ZINC02849031