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PUBCHEM-ZINC05851327

 MMsINC code: MMs03416905
Type: Neutral
Formula: C6H13NO4
SMILES:   O1C(O)C(N)C(O)CC1CO
InChI:   InChI=1/C6H13NO4/c7-5-4(9)1-3(2-8)11-6(5)10/h3-6,8-10H,1-2,7H2/t3-,4-,5+,6+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.173 g/mol  logS: 0.95174  SlogP: -2.2258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106047  Sterimol/B1: 2.69243  Sterimol/B2: 3.03695  Sterimol/B3: 3.13323
  Sterimol/B4: 5.92459  Sterimol/L: 10.6506 
 
 Surface and Volume Properties
  Accessible surface: 344.64  Positive charged surface: 271.874  Negative charged surface: 72.766  Volume: 148
  Hydrophobic surface: 135.126  Hydrophilic surface: 209.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03416906
PUBCHEM-ZINC05851327