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PUBCHEM-ZINC06196411

 MMsINC code: MMs03601215
Type: Ionized
Formula: C27H33N2O6+
SMILES:   O1CC[NH+](CC1)CCN1C(\C(=C(\O)/c2cc(C)c(OC)cc2)\C(=O)C1=O)c1c
cc(OCC)cc1
InChI:   InChI=1/C27H32N2O6/c1-4-35-21-8-5-19(6-9-21)24-23(25(30)20-7-10-22(33-3)18(2)17-20)26(31)27(32)29(24)12-11-28-13-15-34-16-14-28/h5-10,17,24,30H,4,11-16H2,1-3H3/p+1/b25-23+/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.569 g/mol  logS: -4.61602  SlogP: 1.83462  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0867929  Sterimol/B1: 2.13895  Sterimol/B2: 4.20033  Sterimol/B3: 4.22633
  Sterimol/B4: 13.8133  Sterimol/L: 19.7185 
 
 Surface and Volume Properties
  Accessible surface: 823.748  Positive charged surface: 619.379  Negative charged surface: 204.369  Volume: 474.125
  Hydrophobic surface: 660.453  Hydrophilic surface: 163.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1
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Parent related molecule:


MMs03601208
PUBCHEM-ZINC06196411