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PUBCHEM-ZINC06238038

 MMsINC code: MMs03629545
Type: Neutral
Formula: C23H21Cl2NO2
SMILES:   Clc1cc(Cl)ccc1C(N1CCCCC1C(O)=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C23H21Cl2NO2/c24-16-11-12-19(20(25)14-16)22(26-13-4-3-10-21(26)23(27)28)18-9-5-7-15-6-1-2-8-17(15)18/h1-2,5-9,11-12,14,21-22H,3-4,10,13H2,(H,27,28)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.332 g/mol  logS: -7.12068  SlogP: 6.2706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.309707  Sterimol/B1: 4.30268  Sterimol/B2: 4.56312  Sterimol/B3: 5.00671
  Sterimol/B4: 8.75607  Sterimol/L: 13.6338 
 
 Surface and Volume Properties
  Accessible surface: 602.846  Positive charged surface: 297.905  Negative charged surface: 300.819  Volume: 374.375
  Hydrophobic surface: 536.394  Hydrophilic surface: 66.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.