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NCID-ZINC05063315

 MMsINC code: MMs02435045
Type: Neutral
Formula: C7H13NO5
SMILES:   O1CC(NC(=O)C)C(O)C(O)C1O
InChI:   InChI=1/C7H13NO5/c1-3(9)8-4-2-13-7(12)6(11)5(4)10/h4-7,10-12H,2H2,1H3,(H,8,9)/t4-,5-,6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.183 g/mol  logS: 0.66494  SlogP: -2.4385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316557  Sterimol/B1: 2.82062  Sterimol/B2: 3.13599  Sterimol/B3: 4.36514
  Sterimol/B4: 4.86338  Sterimol/L: 10.7429 
 
 Surface and Volume Properties
  Accessible surface: 361.125  Positive charged surface: 275.056  Negative charged surface: 86.0682  Volume: 166.5
  Hydrophobic surface: 192.692  Hydrophilic surface: 168.433
 
 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: no related molecules available.