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PUBCHEM-ZINC06358771

 MMsINC code: MMs03685206
Type: Neutral
Formula: C7H14NO3+
SMILES:   [OH+]=C(NC(C(C)C)C(O)=O)C
InChI:   InChI=1/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)/p+1/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.193 g/mol  logS: -0.42554  SlogP: -0.1727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226443  Sterimol/B1: 2.37136  Sterimol/B2: 2.55928  Sterimol/B3: 4.1273
  Sterimol/B4: 5.33805  Sterimol/L: 10.1153 
 
 Surface and Volume Properties
  Accessible surface: 355.178  Positive charged surface: 245.705  Negative charged surface: 109.473  Volume: 158.25
  Hydrophobic surface: 185.261  Hydrophilic surface: 169.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs03685207
PUBCHEM-ZINC06358771