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IFLAB-ZINC04568689

 MMsINC code: MMs02059272
Type: Neutral
Formula: C21H24N2O5
SMILES:   O1CCN(CC1)C(CNC(OCc1ccccc1)=O)c1cc2OCOc2cc1
InChI:   InChI=1/C21H24N2O5/c24-21(26-14-16-4-2-1-3-5-16)22-13-18(23-8-10-25-11-9-23)17-6-7-19-20(12-17)28-15-27-19/h1-7,12,18H,8-11,13-15H2,(H,22,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -3.5202  SlogP: 3.0769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582006  Sterimol/B1: 2.71785  Sterimol/B2: 4.14659  Sterimol/B3: 4.79123
  Sterimol/B4: 5.47935  Sterimol/L: 19.8984 
 
 Surface and Volume Properties
  Accessible surface: 660.429  Positive charged surface: 464.27  Negative charged surface: 196.159  Volume: 362.75
  Hydrophobic surface: 529.629  Hydrophilic surface: 130.8
 
 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


MMs02059273
IFLAB-ZINC04568689