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NCID-ZINC05121296

 MMsINC code: MMs02443519
Type: Neutral
Formula: C33H28N4O7
SMILES:   O1C(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1n1c2
nc(C)c(nc2nc1)C
InChI:   InChI=1/C33H28N4O7/c1-20-21(2)36-29-28(35-20)34-19-37(29)30-27(44-33(40)24-16-10-5-11-17-24)26(43-32(39)23-14-8-4-9-15-23)25(42-30)18-41-31(38)22-12-6-3-7-13-22/h3-17,19,25-27,30H,18H2,1-2H3/t25-,26+,27+,30-/m0/s1

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Potential Energy
Epot(MMFF94)=185.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 592.608 g/mol  logS: -8.98363  SlogP: 4.74424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104611  Sterimol/B1: 3.4466  Sterimol/B2: 4.03265  Sterimol/B3: 5.32364
  Sterimol/B4: 11.5422  Sterimol/L: 19.3061 
 
 Surface and Volume Properties
  Accessible surface: 893.081  Positive charged surface: 521.676  Negative charged surface: 371.404  Volume: 542.75
  Hydrophobic surface: 763.478  Hydrophilic surface: 129.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.