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PUBCHEM-ZINC06091392

 MMsINC code: MMs03537394
Type: Neutral
Formula: C11H14N2O5
SMILES:   O1C(C(O)C(O)C1CO)c1cc(cnc1)C(=O)N
InChI:   InChI=1/C11H14N2O5/c12-11(17)6-1-5(2-13-3-6)10-9(16)8(15)7(4-14)18-10/h1-3,7-10,14-16H,4H2,(H2,12,17)/t7-,8-,9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.242 g/mol  logS: -0.03628  SlogP: -1.57  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075842  Sterimol/B1: 2.64145  Sterimol/B2: 3.6968  Sterimol/B3: 4.20153
  Sterimol/B4: 4.39376  Sterimol/L: 13.9285 
 
 Surface and Volume Properties
  Accessible surface: 445.959  Positive charged surface: 316.386  Negative charged surface: 129.573  Volume: 220.875
  Hydrophobic surface: 181.265  Hydrophilic surface: 264.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.