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ENAMINE-ZINC06790332

 MMsINC code: MMs01699447
Type: Ionized
Formula: C21H30NO5+
SMILES:   O(C)c1c(OC)c(OC)ccc1C[NH+](CC(O)COc1ccccc1C)C
InChI:   InChI=1/C21H29NO5/c1-15-8-6-7-9-18(15)27-14-17(23)13-22(2)12-16-10-11-19(24-3)21(26-5)20(16)25-4/h6-11,17,23H,12-14H2,1-5H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.473 g/mol  logS: -3.18573  SlogP: 1.74182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593028  Sterimol/B1: 2.36846  Sterimol/B2: 2.88646  Sterimol/B3: 4.84857
  Sterimol/B4: 7.7513  Sterimol/L: 20.3195 
 
 Surface and Volume Properties
  Accessible surface: 672.799  Positive charged surface: 536.474  Negative charged surface: 136.325  Volume: 387
  Hydrophobic surface: 617.194  Hydrophilic surface: 55.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs01699446
ENAMINE-ZINC06790332