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NCID-ZINC05327935

 MMsINC code: MMs02451222
Type: Neutral
Formula: C20H31N4O7P
SMILES:   P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1OC(=O)C)(=O)(N1CC1(C)C)N1CC1(
C)C
InChI:   InChI=1/C20H31N4O7P/c1-12-8-22(18(27)21-17(12)26)16-7-14(30-13(2)25)15(31-16)9-29-32(28,23-10-19(23,3)4)24-11-20(24,5)6/h8,14-16H,7,9-11H2,1-6H3,(H,21,26,27)/t14-,15+,16+,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.463 g/mol  logS: -2.03206  SlogP: 0.7316  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.221248  Sterimol/B1: 2.35427  Sterimol/B2: 3.00249  Sterimol/B3: 6.71602
  Sterimol/B4: 11.7406  Sterimol/L: 15.4017 
 
 Surface and Volume Properties
  Accessible surface: 735.164  Positive charged surface: 447.924  Negative charged surface: 287.239  Volume: 423.25
  Hydrophobic surface: 566.909  Hydrophilic surface: 168.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.