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NCID-ZINC06003245

 MMsINC code: MMs02514831
Type: Neutral
Formula: C26H41N2O9P
SMILES:   P(OCC1OC(N2C=C(C)C(=O)NC2=O)C=C1)(OCC(=O)CCCCCC)(OCC(=O)CCCC
CC)=O
InChI:   InChI=1/C26H41N2O9P/c1-4-6-8-10-12-21(29)17-34-38(33,35-18-22(30)13-11-9-7-5-2)36-19-23-14-15-24(37-23)28-16-20(3)25(31)27-26(28)32/h14-16,23-24H,4-13,17-19H2,1-3H3,(H,27,31,32)/t23-,24+/m0/s1

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Potential Energy
Epot(MMFF94)=12.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 556.593 g/mol  logS: -6.48016  SlogP: 3.8898  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0458681  Sterimol/B1: 2.24323  Sterimol/B2: 3.4825  Sterimol/B3: 4.65744
  Sterimol/B4: 19.4769  Sterimol/L: 22.5449 
 
 Surface and Volume Properties
  Accessible surface: 1000.69  Positive charged surface: 695.409  Negative charged surface: 305.282  Volume: 527.5
  Hydrophobic surface: 697.286  Hydrophilic surface: 303.404
 
 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.