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NCID-ZINC05700106

 MMsINC code: MMs02486560
Type: Neutral
Formula: C25H29N3O11
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(OCc2ccccc2)=O)C1N1C=CC
(OC)=NC1=O
InChI:   InChI=1/C25H29N3O11/c1-14(29)35-13-18-21(37-15(2)30)22(38-16(3)31)20(27-25(33)36-12-17-8-6-5-7-9-17)23(39-18)28-11-10-19(34-4)26-24(28)32/h5-11,18,20-23H,12-13H2,1-4H3,(H,27,33)/t18-,20-,21-,22+,23+/m0/s1

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Potential Energy
Epot(MMFF94)=170.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 547.517 g/mol  logS: -4.07352  SlogP: 1.6934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184374  Sterimol/B1: 2.13412  Sterimol/B2: 5.58255  Sterimol/B3: 6.85967
  Sterimol/B4: 9.03411  Sterimol/L: 19.6599 
 
 Surface and Volume Properties
  Accessible surface: 825.402  Positive charged surface: 527.137  Negative charged surface: 298.265  Volume: 476.75
  Hydrophobic surface: 642.148  Hydrophilic surface: 183.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.