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PUBCHEM-ZINC06068956

 MMsINC code: MMs03521868
Type: Ionized
Formula: C21H18ClN2O5-
SMILES:   Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(=O)NCC(=O)[O-])c1C
InChI:   InChI=1/C21H19ClN2O5/c1-12-16(10-19(25)23-11-20(26)27)17-9-15(29-2)7-8-18(17)24(12)21(28)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,23,25)(H,26,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.837 g/mol  logS: -5.28595  SlogP: 1.70879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118884  Sterimol/B1: 3.46468  Sterimol/B2: 4.40404  Sterimol/B3: 6.50988
  Sterimol/B4: 7.20558  Sterimol/L: 17.5763 
 
 Surface and Volume Properties
  Accessible surface: 648.789  Positive charged surface: 346.785  Negative charged surface: 298.197  Volume: 370.125
  Hydrophobic surface: 487.647  Hydrophilic surface: 161.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs03521867
PUBCHEM-ZINC06068956