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PUBCHEM-ZINC06031827

 MMsINC code: MMs03504453
Type: Neutral
Formula: C7H15NO4
SMILES:   O1C(C)C(N)C(O)C(O)C1OC
InChI:   InChI=1/C7H15NO4/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-7,9-10H,8H2,1-2H3/t3-,4-,5+,6+,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.2 g/mol  logS: 0.48112  SlogP: -1.5733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.324291  Sterimol/B1: 2.38627  Sterimol/B2: 2.83491  Sterimol/B3: 3.98052
  Sterimol/B4: 6.77297  Sterimol/L: 9.73485 
 
 Surface and Volume Properties
  Accessible surface: 360.954  Positive charged surface: 286.335  Negative charged surface: 74.6191  Volume: 167
  Hydrophobic surface: 189.89  Hydrophilic surface: 171.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03504454
PUBCHEM-ZINC06031827