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IFLAB-ZINC01886073

 MMsINC code: MMs01987380
Type: Neutral
Formula: C19H31N2O5P
SMILES:   P(OC(C)C)(OC(C)C)(=O)C(NC(=O)C(NC(=O)Cc1ccccc1)C)C
InChI:   InChI=1/C19H31N2O5P/c1-13(2)25-27(24,26-14(3)4)16(6)21-19(23)15(5)20-18(22)12-17-10-8-7-9-11-17/h7-11,13-16H,12H2,1-6H3,(H,20,22)(H,21,23)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.44 g/mol  logS: -3.62988  SlogP: 2.16887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594677  Sterimol/B1: 2.22137  Sterimol/B2: 3.76568  Sterimol/B3: 6.16942
  Sterimol/B4: 7.73955  Sterimol/L: 19.7439 
 
 Surface and Volume Properties
  Accessible surface: 715.471  Positive charged surface: 463.959  Negative charged surface: 251.512  Volume: 392.375
  Hydrophobic surface: 514.967  Hydrophilic surface: 200.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.