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CHEMBRIDGE-ZINC04990114

 MMsINC code: MMs00822402
Type: Ionized
Formula: C26H38NO3+
SMILES:   O(C)c1cc2CC[NH+](Cc2cc1OC)Cc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C
InChI:   InChI=1/C26H37NO3/c1-25(2,3)20-11-17(12-21(24(20)28)26(4,5)6)15-27-10-9-18-13-22(29-7)23(30-8)14-19(18)16-27/h11-14,28H,9-10,15-16H2,1-8H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.594 g/mol  logS: -6.33478  SlogP: 4.67837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182278  Sterimol/B1: 2.21254  Sterimol/B2: 3.77361  Sterimol/B3: 5.89285
  Sterimol/B4: 9.73083  Sterimol/L: 17.2056 
 
 Surface and Volume Properties
  Accessible surface: 742.572  Positive charged surface: 586.916  Negative charged surface: 155.656  Volume: 445.375
  Hydrophobic surface: 612.094  Hydrophilic surface: 130.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00822401
CHEMBRIDGE-ZINC04990114