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NCID-ZINC05810999

 MMsINC code: MMs02500500
Type: Neutral
Formula: C11H16N2O7
SMILES:   O1C(CO)C(O)C(O)C1N1C=C(OCC)C(=O)NC1=O
InChI:   InChI=1/C11H16N2O7/c1-2-19-5-3-13(11(18)12-9(5)17)10-8(16)7(15)6(4-14)20-10/h3,6-8,10,14-16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.256 g/mol  logS: -0.28527  SlogP: -2.1449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100635  Sterimol/B1: 3.02218  Sterimol/B2: 3.15001  Sterimol/B3: 3.65867
  Sterimol/B4: 7.71264  Sterimol/L: 12.1773 
 
 Surface and Volume Properties
  Accessible surface: 489.082  Positive charged surface: 348.739  Negative charged surface: 140.343  Volume: 241.625
  Hydrophobic surface: 217.684  Hydrophilic surface: 271.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.