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PUBCHEM-ZINC03679278

 MMsINC code: MMs03040501
Type: Neutral
Formula: C20H19ClN2O3
SMILES:   Clc1cc(C2NC(Cc3c2[nH]c2c3cccc2)C(O)=O)c(OC)c(c1)C
InChI:   InChI=1/C20H19ClN2O3/c1-10-7-11(21)8-14(19(10)26-2)18-17-13(9-16(23-18)20(24)25)12-5-3-4-6-15(12)22-17/h3-8,16,18,22-23H,9H2,1-2H3,(H,24,25)/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.836 g/mol  logS: -4.46095  SlogP: 3.92209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186943  Sterimol/B1: 4.12733  Sterimol/B2: 5.19707  Sterimol/B3: 5.40963
  Sterimol/B4: 7.57262  Sterimol/L: 14.881 
 
 Surface and Volume Properties
  Accessible surface: 599.802  Positive charged surface: 337.409  Negative charged surface: 257.984  Volume: 336
  Hydrophobic surface: 466.232  Hydrophilic surface: 133.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.