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NCID-ZINC05837570

MMsINC code: MMs02504886

Type: Neutral
Formula: C6H13NO3
SMILES:   OC1C(O)C(O)CNC1C
InChI:   InChI=1/C6H13NO3/c1-3-5(9)6(10)4(8)2-7-3/h3-10H,2H2,1H3/t3-,4+,5-,6+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.3558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.174 g/mol  logS: 0.77409  SlogP: -1.9392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209692  Sterimol/B1: 2.95874  Sterimol/B2: 3.11024  Sterimol/B3: 3.13869
  Sterimol/B4: 4.74737  Sterimol/L: 9.55204 
 
 Surface and Volume Properties
  Accessible surface: 318.97  Positive charged surface: 251.228  Negative charged surface: 67.7414  Volume: 139.25
  Hydrophobic surface: 151.788  Hydrophilic surface: 167.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02504887
NCID-ZINC05837570