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CHEMDIV-ZINC06743520

 MMsINC code: MMs01008288
Type: Ionized
Formula: C25H35ClNO3+
SMILES:   Clc1ccc(cc1)C(C(O)(CCC(C)C)c1ccc(OC)cc1)C[NH+]1CCOCC1
InChI:   InChI=1/C25H34ClNO3/c1-19(2)12-13-25(28,21-6-10-23(29-3)11-7-21)24(18-27-14-16-30-17-15-27)20-4-8-22(26)9-5-20/h4-11,19,24,28H,12-18H2,1-3H3/p+1/t24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.012 g/mol  logS: -5.88412  SlogP: 3.9828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19166  Sterimol/B1: 2.51782  Sterimol/B2: 3.78281  Sterimol/B3: 5.59353
  Sterimol/B4: 11.6167  Sterimol/L: 15.1849 
 
 Surface and Volume Properties
  Accessible surface: 736.863  Positive charged surface: 531.469  Negative charged surface: 205.394  Volume: 445.125
  Hydrophobic surface: 642.965  Hydrophilic surface: 93.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01008287
CHEMDIV-ZINC06743520