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PUBCHEM-ZINC06031827

 MMsINC code: MMs03504454
Type: Ionized
Formula: C7H16NO4+
SMILES:   O1C(C)C([NH3+])C(O)C(O)C1OC
InChI:   InChI=1/C7H15NO4/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-7,9-10H,8H2,1-2H3/p+1/t3-,4-,5+,6+,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.208 g/mol  logS: 0.50551  SlogP: -2.2901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265835  Sterimol/B1: 2.25737  Sterimol/B2: 2.48149  Sterimol/B3: 4.1071
  Sterimol/B4: 6.45799  Sterimol/L: 9.92173 
 
 Surface and Volume Properties
  Accessible surface: 366.067  Positive charged surface: 305.84  Negative charged surface: 60.2277  Volume: 169.625
  Hydrophobic surface: 197.483  Hydrophilic surface: 168.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03504453
PUBCHEM-ZINC06031827