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CHEMBRIDGE-ZINC04989080

 MMsINC code: MMs00821219
Type: Ionized
Formula: C26H38NO3+
SMILES:   O(C)c1cc2CC[NH+](Cc2cc1OC)Cc1cc(cc(C(C)(C)C)c1O)C(C)(C)C
InChI:   InChI=1/C26H37NO3/c1-25(2,3)20-11-19(24(28)21(14-20)26(4,5)6)16-27-10-9-17-12-22(29-7)23(30-8)13-18(17)15-27/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)=104.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.594 g/mol  logS: -6.64823  SlogP: 4.67837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193069  Sterimol/B1: 2.09342  Sterimol/B2: 4.93734  Sterimol/B3: 6.47462
  Sterimol/B4: 9.54958  Sterimol/L: 18.6308 
 
 Surface and Volume Properties
  Accessible surface: 742.468  Positive charged surface: 590.112  Negative charged surface: 152.356  Volume: 444.75
  Hydrophobic surface: 616.013  Hydrophilic surface: 126.455
 
 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:


MMs00821218
CHEMBRIDGE-ZINC04989080