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NCID-ZINC01626672

 MMsINC code: MMs02273092
Type: Neutral
Formula: C19H22NO9P
SMILES:   P(OC)(OC)(=O)C(C(NC(=O)c1ccccc1)C(OC)=O)c1c(O)cc(O)cc1O
InChI:   InChI=1/C19H22NO9P/c1-27-19(25)16(20-18(24)11-7-5-4-6-8-11)17(30(26,28-2)29-3)15-13(22)9-12(21)10-14(15)23/h4-10,16-17,21-23H,1-3H3,(H,20,24)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.357 g/mol  logS: -2.64207  SlogP: 1.3273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.356154  Sterimol/B1: 2.09791  Sterimol/B2: 2.27578  Sterimol/B3: 7.47414
  Sterimol/B4: 10.0048  Sterimol/L: 13.7703 
 
 Surface and Volume Properties
  Accessible surface: 643.087  Positive charged surface: 435.252  Negative charged surface: 207.835  Volume: 372
  Hydrophobic surface: 479.376  Hydrophilic surface: 163.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.