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PUBCHEM-ZINC06302270

 MMsINC code: MMs03667414
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/h5-8,15-16,24,30H,9-14H2,1-4H3/p+1/b25-23+/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.568 g/mol  logS: -4.65264  SlogP: 1.45312  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.230396  Sterimol/B1: 2.94336  Sterimol/B2: 4.38398  Sterimol/B3: 7.42418
  Sterimol/B4: 10.1174  Sterimol/L: 17.0617 
 
 Surface and Volume Properties
  Accessible surface: 794.645  Positive charged surface: 627.296  Negative charged surface: 167.348  Volume: 475.25
  Hydrophobic surface: 685.96  Hydrophilic surface: 108.685
 
 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