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NCID-ZINC05888251

 MMsINC code: MMs02510213
Type: Ionized
Formula: C34H38NO4+
SMILES:   O(Cc1ccccc1)C1C(OCc2ccccc2)C(OCc2ccccc2)C[NH+](Cc2ccccc2)C1C
O
InChI:   InChI=1/C34H37NO4/c36-23-31-33(38-25-29-17-9-3-10-18-29)34(39-26-30-19-11-4-12-20-30)32(37-24-28-15-7-2-8-16-28)22-35(31)21-27-13-5-1-6-14-27/h1-20,31-34,36H,21-26H2/p+1/t31-,32-,33+,34-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.681 g/mol  logS: -6.90986  SlogP: 5.2678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.385768  Sterimol/B1: 3.53997  Sterimol/B2: 4.86934  Sterimol/B3: 7.30297
  Sterimol/B4: 7.63038  Sterimol/L: 17.2495 
 
 Surface and Volume Properties
  Accessible surface: 781.394  Positive charged surface: 499.462  Negative charged surface: 281.932  Volume: 546.5
  Hydrophobic surface: 745.992  Hydrophilic surface: 35.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02510212
NCID-ZINC05888251