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NCID-ZINC05540096

 MMsINC code: MMs02471485
Type: Neutral
Formula: C14H23N2O7P
SMILES:   P(OCC)(OCC)(=O)C1CC(OC1CO)N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C14H23N2O7P/c1-4-21-24(20,22-5-2)11-6-12(23-10(11)8-17)16-7-9(3)13(18)15-14(16)19/h7,10-12,17H,4-6,8H2,1-3H3,(H,15,18,19)/t10-,11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.319 g/mol  logS: -1.17071  SlogP: 0.1138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907739  Sterimol/B1: 2.06308  Sterimol/B2: 3.48366  Sterimol/B3: 4.45642
  Sterimol/B4: 9.47312  Sterimol/L: 16.525 
 
 Surface and Volume Properties
  Accessible surface: 597.995  Positive charged surface: 411.73  Negative charged surface: 186.265  Volume: 314.625
  Hydrophobic surface: 368.679  Hydrophilic surface: 229.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.