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MDPI-ZINC03844542

 MMsINC code: MMs02177800
Type: Neutral
Formula: C27H22N2O5
SMILES:   o1nc(cc1COc1cc(cc(OCc2onc(c2)-c2ccccc2)c1)CO)-c1ccccc1
InChI:   InChI=1/C27H22N2O5/c30-16-19-11-22(31-17-24-14-26(28-33-24)20-7-3-1-4-8-20)13-23(12-19)32-18-25-15-27(29-34-25)21-9-5-2-6-10-21/h1-15,30H,16-18H2

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Potential Energy
Epot(MMFF94)=134.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.482 g/mol  logS: -7.18136  SlogP: 6.4461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412576  Sterimol/B1: 2.14022  Sterimol/B2: 3.4672  Sterimol/B3: 4.72328
  Sterimol/B4: 11.2612  Sterimol/L: 23.7282 
 
 Surface and Volume Properties
  Accessible surface: 809.125  Positive charged surface: 430.448  Negative charged surface: 378.677  Volume: 426.375
  Hydrophobic surface: 662.094  Hydrophilic surface: 147.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.