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PUBCHEM-ZINC06302270

 MMsINC code: MMs03667416
Type: Ionized
Formula: C27H33N2O7+
SMILES:   O1CC[NH+](CC1)CCN1C(C(C(=O)c2ccc(OC)cc2C)=C(O)C1=O)c1ccc(OC)
cc1OC
InChI:   InChI=1/C27H32N2O7/c1-17-15-18(33-2)5-7-20(17)25(30)23-24(21-8-6-19(34-3)16-22(21)35-4)29(27(32)26(23)31)10-9-28-11-13-36-14-12-28/h5-8,15-16,24,31H,9-14H2,1-4H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.568 g/mol  logS: -4.65264  SlogP: 1.60972  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.276533  Sterimol/B1: 3.11572  Sterimol/B2: 3.62771  Sterimol/B3: 6.43817
  Sterimol/B4: 10.0273  Sterimol/L: 16.7585 
 
 Surface and Volume Properties
  Accessible surface: 735.384  Positive charged surface: 573.21  Negative charged surface: 162.174  Volume: 480.75
  Hydrophobic surface: 580.758  Hydrophilic surface: 154.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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:


MMs03667409
PUBCHEM-ZINC06302270