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ENAMINE-ZINC06553076

 MMsINC code: MMs01672861
Type: Ionized
Formula: C22H32NO4+
SMILES:   O(C)c1ccc(cc1)C(OCC(O)C[NH2+]C(CC)C)c1ccc(OC)cc1
InChI:   InChI=1/C22H31NO4/c1-5-16(2)23-14-19(24)15-27-22(17-6-10-20(25-3)11-7-17)18-8-12-21(26-4)13-9-18/h6-13,16,19,22-24H,5,14-15H2,1-4H3/p+1/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.501 g/mol  logS: -3.76594  SlogP: 2.6281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863503  Sterimol/B1: 3.04287  Sterimol/B2: 4.67186  Sterimol/B3: 5.3722
  Sterimol/B4: 9.95602  Sterimol/L: 16.3017 
 
 Surface and Volume Properties
  Accessible surface: 724.811  Positive charged surface: 548.449  Negative charged surface: 176.363  Volume: 395.75
  Hydrophobic surface: 624.309  Hydrophilic surface: 100.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01672860
ENAMINE-ZINC06553076