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CHEMDIV-ZINC04920642

 MMsINC code: MMs00967616
Type: Neutral
Formula: C21H21ClN2O3
SMILES:   Clc1cc2c([nH]c(C(O)=O)c2CC(=O)NC(CCc2ccccc2)C)cc1
InChI:   InChI=1/C21H21ClN2O3/c1-13(7-8-14-5-3-2-4-6-14)23-19(25)12-17-16-11-15(22)9-10-18(16)24-20(17)21(26)27/h2-6,9-11,13,24H,7-8,12H2,1H3,(H,23,25)(H,26,27)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.863 g/mol  logS: -5.09734  SlogP: 4.19944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692384  Sterimol/B1: 2.32906  Sterimol/B2: 2.61098  Sterimol/B3: 5.44167
  Sterimol/B4: 9.99934  Sterimol/L: 17.7288 
 
 Surface and Volume Properties
  Accessible surface: 661.88  Positive charged surface: 359.89  Negative charged surface: 298.644  Volume: 359.875
  Hydrophobic surface: 504.989  Hydrophilic surface: 156.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00967617
CHEMDIV-ZINC04920642