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PUBCHEM-ZINC06505142

 MMsINC code: MMs03774222
Type: Neutral
Formula: C10H14N2O5
SMILES:   O1C(CO)C(O)CC1C1=CN(C)C(=O)NC1=O
InChI:   InChI=1/C10H14N2O5/c1-12-3-5(9(15)11-10(12)16)7-2-6(14)8(4-13)17-7/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.231 g/mol  logS: -0.40482  SlogP: -1.4374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143497  Sterimol/B1: 2.76362  Sterimol/B2: 2.93901  Sterimol/B3: 4.17282
  Sterimol/B4: 4.84015  Sterimol/L: 12.8651 
 
 Surface and Volume Properties
  Accessible surface: 437.937  Positive charged surface: 319.559  Negative charged surface: 118.378  Volume: 208.125
  Hydrophobic surface: 221.699  Hydrophilic surface: 216.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.