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NCID-ZINC01647085

 MMsINC code: MMs02287641
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)=2.28464 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: 0.269784  Sterimol/B1: 2.72336  Sterimol/B2: 4.11349  Sterimol/B3: 6.60078
  Sterimol/B4: 7.31173  Sterimol/L: 14.836 
 
 Surface and Volume Properties
  Accessible surface: 613.059  Positive charged surface: 421.646  Negative charged surface: 191.413  Volume: 316.125
  Hydrophobic surface: 370.576  Hydrophilic surface: 242.483
 
 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.