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CHEMBRIDGE-ZINC04599856

 MMsINC code: MMs00772615
Type: Neutral
Formula: C19H23Cl2NO2
SMILES:   Clc1cc(Cl)ccc1OC(C(=O)NC1C2CC3CC1CC(C2)C3)C
InChI:   InChI=1/C19H23Cl2NO2/c1-10(24-17-3-2-15(20)9-16(17)21)19(23)22-18-13-5-11-4-12(7-13)8-14(18)6-11/h2-3,9-14,18H,4-8H2,1H3,(H,22,23)/t10-,11-,12+,13-,14+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.304 g/mol  logS: -6.10466  SlogP: 4.7016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079435  Sterimol/B1: 2.46839  Sterimol/B2: 2.8398  Sterimol/B3: 5.33407
  Sterimol/B4: 6.0476  Sterimol/L: 17.5859 
 
 Surface and Volume Properties
  Accessible surface: 591.025  Positive charged surface: 333.501  Negative charged surface: 257.524  Volume: 334.125
  Hydrophobic surface: 540.028  Hydrophilic surface: 50.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.