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IFLAB-ZINC04568639

 MMsINC code: MMs02059222
Type: Neutral
Formula: C20H28N2O4
SMILES:   O1CCN(CC1)C(CNC(=O)C1CCCCC1)c1cc2OCOc2cc1
InChI:   InChI=1/C20H28N2O4/c23-20(15-4-2-1-3-5-15)21-13-17(22-8-10-24-11-9-22)16-6-7-18-19(12-16)26-14-25-18/h6-7,12,15,17H,1-5,8-11,13-14H2,(H,21,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.454 g/mol  logS: -3.53  SlogP: 2.5806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982969  Sterimol/B1: 2.46272  Sterimol/B2: 4.59056  Sterimol/B3: 6.14308
  Sterimol/B4: 6.29656  Sterimol/L: 17.0607 
 
 Surface and Volume Properties
  Accessible surface: 612.764  Positive charged surface: 478.084  Negative charged surface: 134.681  Volume: 350.25
  Hydrophobic surface: 508.088  Hydrophilic surface: 104.676
 
 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


MMs02059223
IFLAB-ZINC04568639