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ENAMINE-ZINC06085877

 MMsINC code: MMs01654887
Type: Ionized
Formula: C25H30NO4+
SMILES:   O(C)c1cc(ccc1OC)CC[NH2+]CC(O)COc1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C25H29NO4/c1-28-24-13-8-19(16-25(24)29-2)14-15-26-17-22(27)18-30-23-11-9-21(10-12-23)20-6-4-3-5-7-20/h3-13,16,22,26-27H,14-15,17-18H2,1-2H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.518 g/mol  logS: -5.33178  SlogP: 2.91657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317433  Sterimol/B1: 2.39106  Sterimol/B2: 3.75406  Sterimol/B3: 5.77803
  Sterimol/B4: 5.79854  Sterimol/L: 25.8764 
 
 Surface and Volume Properties
  Accessible surface: 795.11  Positive charged surface: 573.434  Negative charged surface: 216.259  Volume: 425.25
  Hydrophobic surface: 716.706  Hydrophilic surface: 78.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Parent related molecule:


MMs01654886
ENAMINE-ZINC06085877