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IFLAB-ZINC04568630

 MMsINC code: MMs02059212
Type: Neutral
Formula: C20H22N2O5
SMILES:   O1CCN(CC1)C(CNC(Oc1ccccc1)=O)c1cc2OCOc2cc1
InChI:   InChI=1/C20H22N2O5/c23-20(27-16-4-2-1-3-5-16)21-13-17(22-8-10-24-11-9-22)15-6-7-18-19(12-15)26-14-25-18/h1-7,12,17H,8-11,13-14H2,(H,21,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.405 g/mol  logS: -3.48463  SlogP: 2.6727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830172  Sterimol/B1: 3.58988  Sterimol/B2: 4.08818  Sterimol/B3: 5.89424
  Sterimol/B4: 8.15286  Sterimol/L: 16.9405 
 
 Surface and Volume Properties
  Accessible surface: 634.004  Positive charged surface: 446.516  Negative charged surface: 187.488  Volume: 345.375
  Hydrophobic surface: 516.845  Hydrophilic surface: 117.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02059213
IFLAB-ZINC04568630