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NCID-ZINC04556862

 MMsINC code: MMs02391220
Type: Neutral
Formula: C7H15NO5
SMILES:   O1C(CO)C(O)C(N)C(O)C1OC
InChI:   InChI=1/C7H15NO5/c1-12-7-6(11)4(8)5(10)3(2-9)13-7/h3-7,9-11H,2,8H2,1H3/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)=78.4642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.199 g/mol  logS: 1.01087  SlogP: -2.6009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283393  Sterimol/B1: 2.21353  Sterimol/B2: 2.52065  Sterimol/B3: 4.35754
  Sterimol/B4: 6.72631  Sterimol/L: 9.98332 
 
 Surface and Volume Properties
  Accessible surface: 370.493  Positive charged surface: 314.441  Negative charged surface: 56.052  Volume: 174.25
  Hydrophobic surface: 181.951  Hydrophilic surface: 188.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02391221
NCID-ZINC04556862