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NCID-ZINC05104253

 MMsINC code: MMs02440594
Type: Neutral
Formula: C24H27N3O7
SMILES:   O1C(COC(=O)c2ccc(cc2)C)C(OC(=O)c2ccc(cc2)C)CC1NC(=O)NC(OC)=N
InChI:   InChI=1/C24H27N3O7/c1-14-4-8-16(9-5-14)21(28)32-13-19-18(34-22(29)17-10-6-15(2)7-11-17)12-20(33-19)26-24(30)27-23(25)31-3/h4-11,18-20H,12-13H2,1-3H3,(H3,25,26,27,30)/t18-,19-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=67.3982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.494 g/mol  logS: -5.94318  SlogP: 2.68121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382063  Sterimol/B1: 1.57515  Sterimol/B2: 2.84787  Sterimol/B3: 5.38065
  Sterimol/B4: 13.5814  Sterimol/L: 20.6493 
 
 Surface and Volume Properties
  Accessible surface: 812.996  Positive charged surface: 520.025  Negative charged surface: 292.971  Volume: 435.25
  Hydrophobic surface: 616.16  Hydrophilic surface: 196.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.