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NCID-ZINC01862521

 MMsINC code: MMs02374206
Type: Neutral
Formula: C26H25N2O9P
SMILES:   P(OCC1OC(N2C=C(C)C(=O)NC2=O)C=C1)(OCC(=O)c1ccccc1)(OCC(=O)c1
ccccc1)=O
InChI:   InChI=1/C26H25N2O9P/c1-18-14-28(26(32)27-25(18)31)24-13-12-21(37-24)15-34-38(33,35-16-22(29)19-8-4-2-5-9-19)36-17-23(30)20-10-6-3-7-11-20/h2-14,21,24H,15-17H2,1H3,(H,27,31,32)/t21-,24+/m1/s1

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Potential Energy
Epot(MMFF94)=55.3912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.465 g/mol  logS: -5.47594  SlogP: 2.5766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907615  Sterimol/B1: 3.39487  Sterimol/B2: 5.74147  Sterimol/B3: 5.74234
  Sterimol/B4: 8.08843  Sterimol/L: 20.5277 
 
 Surface and Volume Properties
  Accessible surface: 802.561  Positive charged surface: 431.579  Negative charged surface: 370.982  Volume: 476.5
  Hydrophobic surface: 527.067  Hydrophilic surface: 275.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.