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PUBCHEM-ZINC02868435

 MMsINC code: MMs02947518
Type: Neutral
Formula: C21H21ClN2O5
SMILES:   Clc1cc(ccc1OC)C1NC(=O)NC(=C)C1C(OCc1ccc(OC)cc1)=O
InChI:   InChI=1/C21H21ClN2O5/c1-12-18(20(25)29-11-13-4-7-15(27-2)8-5-13)19(24-21(26)23-12)14-6-9-17(28-3)16(22)10-14/h4-10,18-19H,1,11H2,2-3H3,(H2,23,24,26)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.861 g/mol  logS: -4.85045  SlogP: 3.9463  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115489  Sterimol/B1: 3.77645  Sterimol/B2: 4.52364  Sterimol/B3: 5.29981
  Sterimol/B4: 7.425  Sterimol/L: 16.2257 
 
 Surface and Volume Properties
  Accessible surface: 639.167  Positive charged surface: 394.523  Negative charged surface: 244.644  Volume: 374.125
  Hydrophobic surface: 476.875  Hydrophilic surface: 162.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.