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PUBCHEM-ZINC05134194

 MMsINC code: MMs03209133
Type: Ionized
Formula: C8H16NO3+
SMILES:   OC1C2[NH+](CC(O)C1)CCC2O
InChI:   InChI=1/C8H15NO3/c10-5-3-7(12)8-6(11)1-2-9(8)4-5/h5-8,10-12H,1-4H2/p+1/t5-,6-,7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.22 g/mol  logS: 0.44236  SlogP: -2.87  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238029  Sterimol/B1: 2.87287  Sterimol/B2: 3.48183  Sterimol/B3: 4.00746
  Sterimol/B4: 4.45148  Sterimol/L: 9.48581 
 
 Surface and Volume Properties
  Accessible surface: 350.884  Positive charged surface: 292.645  Negative charged surface: 58.2396  Volume: 167.625
  Hydrophobic surface: 208.265  Hydrophilic surface: 142.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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:


MMs03209132
PUBCHEM-ZINC05134194