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PUBCHEM-ZINC06050062

 MMsINC code: MMs03514692
Type: Ionized
Formula: C23H29ClNO3+
SMILES:   Clc1cc(C([NH+]2CCCCC2C(O)=O)c2ccc(cc2)C(C)C)c(OC)cc1
InChI:   InChI=1/C23H28ClNO3/c1-15(2)16-7-9-17(10-8-16)22(19-14-18(24)11-12-21(19)28-3)25-13-5-4-6-20(25)23(26)27/h7-12,14-15,20,22H,4-6,13H2,1-3H3,(H,26,27)/p+1/t20-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.942 g/mol  logS: -6.03886  SlogP: 4.1789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177368  Sterimol/B1: 4.65181  Sterimol/B2: 5.06787  Sterimol/B3: 5.78866
  Sterimol/B4: 7.37207  Sterimol/L: 14.6928 
 
 Surface and Volume Properties
  Accessible surface: 666.551  Positive charged surface: 449.708  Negative charged surface: 216.843  Volume: 398.375
  Hydrophobic surface: 568.209  Hydrophilic surface: 98.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03514691
PUBCHEM-ZINC06050062