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PUBCHEM-ZINC03784788

 MMsINC code: MMs03076068
Type: Neutral
Formula: C10H14N2O5
SMILES:   O1CC(N2C=CC(=O)NC2=O)C(CO)C1CO
InChI:   InChI=1/C10H14N2O5/c13-3-6-7(5-17-8(6)4-14)12-2-1-9(15)11-10(12)16/h1-2,6-8,13-14H,3-5H2,(H,11,15,16)/t6-,7+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.231 g/mol  logS: -0.26979  SlogP: -1.5799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199451  Sterimol/B1: 3.4302  Sterimol/B2: 4.01106  Sterimol/B3: 4.1834
  Sterimol/B4: 4.26071  Sterimol/L: 12.2698 
 
 Surface and Volume Properties
  Accessible surface: 418.044  Positive charged surface: 289.713  Negative charged surface: 128.331  Volume: 207
  Hydrophobic surface: 203.186  Hydrophilic surface: 214.858
 
 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.