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PUBCHEM-ZINC03785913

 MMsINC code: MMs03076137
Type: Neutral
Formula: C7H15NO4
SMILES:   OC1C(O)C(NC(C)C1O)CO
InChI:   InChI=1/C7H15NO4/c1-3-5(10)7(12)6(11)4(2-9)8-3/h3-12H,2H2,1H3/t3-,4+,5+,6+,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.2 g/mol  logS: 0.97663  SlogP: -2.5783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185763  Sterimol/B1: 2.43978  Sterimol/B2: 3.02119  Sterimol/B3: 3.23593
  Sterimol/B4: 6.62603  Sterimol/L: 9.75651 
 
 Surface and Volume Properties
  Accessible surface: 358.619  Positive charged surface: 280.181  Negative charged surface: 78.4376  Volume: 164.5
  Hydrophobic surface: 159.992  Hydrophilic surface: 198.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03076138
PUBCHEM-ZINC03785913