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ENAMINE-ZINC03885055

 MMsINC code: MMs01526958
Type: Ionized
Formula: C25H23ClNO2-
SMILES:   Clc1ccc(cc1)\C=C/1\CC(Cc2c\1nc1c(cccc1)c2C(=O)[O-])C(C)(C)C
InChI:   InChI=1/C25H24ClNO2/c1-25(2,3)17-13-16(12-15-8-10-18(26)11-9-15)23-20(14-17)22(24(28)29)19-6-4-5-7-21(19)27-23/h4-12,17H,13-14H2,1-3H3,(H,28,29)/p-1/b16-12+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.917 g/mol  logS: -7.98924  SlogP: 5.40077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893036  Sterimol/B1: 2.19021  Sterimol/B2: 3.15374  Sterimol/B3: 5.1065
  Sterimol/B4: 8.76845  Sterimol/L: 17.2934 
 
 Surface and Volume Properties
  Accessible surface: 658.299  Positive charged surface: 337.442  Negative charged surface: 315.449  Volume: 393.875
  Hydrophobic surface: 527.494  Hydrophilic surface: 130.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01526957
ENAMINE-ZINC03885055