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PUBCHEM-ZINC06763691

 MMsINC code: MMs03857202
Type: Neutral
Formula: C21H19ClN2O3
SMILES:   Clc1ccc(cc1)C(=O)N\C(=C\C1=Cc2c(OC1C)cccc2)\C(=O)NC
InChI:   InChI=1/C21H19ClN2O3/c1-13-16(11-15-5-3-4-6-19(15)27-13)12-18(21(26)23-2)24-20(25)14-7-9-17(22)10-8-14/h3-13H,1-2H3,(H,23,26)(H,24,25)/b18-12+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.847 g/mol  logS: -5.81898  SlogP: 3.5642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105235  Sterimol/B1: 2.1964  Sterimol/B2: 2.34874  Sterimol/B3: 6.4186
  Sterimol/B4: 7.14005  Sterimol/L: 19.6625 
 
 Surface and Volume Properties
  Accessible surface: 622.963  Positive charged surface: 349.708  Negative charged surface: 273.255  Volume: 353
  Hydrophobic surface: 540.053  Hydrophilic surface: 82.91
 
 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: no related molecules available.