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PUBCHEM-ZINC05763073

 MMsINC code: MMs03376339
Type: Neutral
Formula: C21H23ClN2O4
SMILES:   Clc1cc(ccc1)C(O)CNC(Cc1c2c([nH]c1)c(OCC(O)=O)ccc2)C
InChI:   InChI=1/C21H23ClN2O4/c1-13(23-11-18(25)14-4-2-5-16(22)9-14)8-15-10-24-21-17(15)6-3-7-19(21)28-12-20(26)27/h2-7,9-10,13,18,23-25H,8,11-12H2,1H3,(H,26,27)/t13-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.878 g/mol  logS: -4.14983  SlogP: 3.63437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102506  Sterimol/B1: 2.17424  Sterimol/B2: 4.12571  Sterimol/B3: 4.82673
  Sterimol/B4: 10.6477  Sterimol/L: 17.7472 
 
 Surface and Volume Properties
  Accessible surface: 683.348  Positive charged surface: 382.638  Negative charged surface: 297.534  Volume: 374.875
  Hydrophobic surface: 481.647  Hydrophilic surface: 201.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.