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PUBCHEM-ZINC06073495

 MMsINC code: MMs03526227
Type: Ionized
Formula: C28H27ClNO4+
SMILES:   Clc1ccccc1C([NH+]1CCCCC1)c1c(O)c(ccc1OC(=O)C=C)C(=O)c1ccccc1
InChI:   InChI=1/C28H26ClNO4/c1-2-24(31)34-23-16-15-21(27(32)19-11-5-3-6-12-19)28(33)25(23)26(30-17-9-4-10-18-30)20-13-7-8-14-22(20)29/h2-3,5-8,11-16,26,33H,1,4,9-10,17-18H2/p+1/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.98 g/mol  logS: -7.04153  SlogP: 4.6217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.305637  Sterimol/B1: 2.26739  Sterimol/B2: 2.33417  Sterimol/B3: 9.98682
  Sterimol/B4: 10.238  Sterimol/L: 16.1846 
 
 Surface and Volume Properties
  Accessible surface: 731.056  Positive charged surface: 429.589  Negative charged surface: 301.466  Volume: 459.125
  Hydrophobic surface: 634.393  Hydrophilic surface: 96.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs03526226
PUBCHEM-ZINC06073495