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PUBCHEM-ZINC06481194

 MMsINC code: MMs03757584
Type: Ionized
Formula: C7H15NO4
SMILES:   OC1C([O-])C([NH+](C)C1CO)CO
InChI:   InChI=1/C7H14NO4/c1-8-4(2-9)6(11)7(12)5(8)3-10/h4-7,9-11H,2-3H2,1H3/q-1/p+1/t4-,5-,6-,7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.2 g/mol  logS: 1.12576  SlogP: -3.6035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274476  Sterimol/B1: 2.20315  Sterimol/B2: 2.29044  Sterimol/B3: 4.26826
  Sterimol/B4: 6.26978  Sterimol/L: 9.65329 
 
 Surface and Volume Properties
  Accessible surface: 356.604  Positive charged surface: 274.606  Negative charged surface: 81.9983  Volume: 165.5
  Hydrophobic surface: 168.748  Hydrophilic surface: 187.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 1
  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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Parent related molecule:


MMs03757583
PUBCHEM-ZINC06481194