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CHEMDIV-ZINC04583991

 MMsINC code: MMs00938450
Type: Ionized
Formula: C25H36NO3+
SMILES:   O1CC[NH+](CC1)CC(C(O)(CCC(C)C)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C25H35NO3/c1-20(2)13-14-25(27,22-9-11-23(28-3)12-10-22)24(21-7-5-4-6-8-21)19-26-15-17-29-18-16-26/h4-12,20,24,27H,13-19H2,1-3H3/p+1/t24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.567 g/mol  logS: -5.14983  SlogP: 3.3294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171328  Sterimol/B1: 3.47782  Sterimol/B2: 3.87259  Sterimol/B3: 4.65736
  Sterimol/B4: 10.6773  Sterimol/L: 14.9937 
 
 Surface and Volume Properties
  Accessible surface: 709.457  Positive charged surface: 547.681  Negative charged surface: 161.776  Volume: 431.25
  Hydrophobic surface: 620.698  Hydrophilic surface: 88.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00938449
CHEMDIV-ZINC04583991