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NCID-ZINC05833262

 MMsINC code: MMs02504082
Type: Neutral
Formula: C21H33N2O11P
SMILES:   P(OCC1OC(N2C=CC(=O)NC2=O)CC1)(OCOC(=O)C(C)(C)C)(OCOC(=O)C(C)
(C)C)=O
InChI:   InChI=1/C21H33N2O11P/c1-20(2,3)17(25)29-12-32-35(28,33-13-30-18(26)21(4,5)6)31-11-14-7-8-16(34-14)23-10-9-15(24)22-19(23)27/h9-10,14,16H,7-8,11-13H2,1-6H3,(H,22,24,27)/t14-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=4.32243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.472 g/mol  logS: -2.61089  SlogP: 1.7383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147055  Sterimol/B1: 4.93244  Sterimol/B2: 5.13878  Sterimol/B3: 5.63666
  Sterimol/B4: 9.70958  Sterimol/L: 17.8059 
 
 Surface and Volume Properties
  Accessible surface: 838.379  Positive charged surface: 552.477  Negative charged surface: 285.902  Volume: 460.125
  Hydrophobic surface: 517.938  Hydrophilic surface: 320.441
 
 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.