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IFLAB-ZINC04568632

 MMsINC code: MMs02059214
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.496 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: 0.0682608  Sterimol/B1: 3.58782  Sterimol/B2: 3.79314  Sterimol/B3: 5.66414
  Sterimol/B4: 8.36644  Sterimol/L: 16.9381 
 
 Surface and Volume Properties
  Accessible surface: 643.237  Positive charged surface: 452.811  Negative charged surface: 190.425  Volume: 346.375
  Hydrophobic surface: 524.478  Hydrophilic surface: 118.759
 
 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


MMs02059215
IFLAB-ZINC04568632