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IFLAB-ZINC04568767

 MMsINC code: MMs02059358
Type: Neutral
Formula: C21H22N2O6
SMILES:   O1CCN(CC1)C(CNC(=O)c1cc2OCOc2cc1)c1cc2OCOc2cc1
InChI:   InChI=1/C21H22N2O6/c24-21(15-2-4-18-20(10-15)29-13-27-18)22-11-16(23-5-7-25-8-6-23)14-1-3-17-19(9-14)28-12-26-17/h1-4,9-10,16H,5-8,11-13H2,(H,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.415 g/mol  logS: -3.39848  SlogP: 2.0428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680271  Sterimol/B1: 2.79584  Sterimol/B2: 3.39827  Sterimol/B3: 4.58107
  Sterimol/B4: 6.79428  Sterimol/L: 20.0327 
 
 Surface and Volume Properties
  Accessible surface: 641.113  Positive charged surface: 455.19  Negative charged surface: 185.923  Volume: 358.75
  Hydrophobic surface: 474.615  Hydrophilic surface: 166.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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


MMs02059359
IFLAB-ZINC04568767