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PUBCHEM-ZINC05600415

 MMsINC code: MMs03320350
Type: Ionized
Formula: C8H16NO3+
SMILES:   OC1C2[NH+](CC1O)CCCC2O
InChI:   InChI=1/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/p+1/t5-,6-,7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4604 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: 0.232189  Sterimol/B1: 3.07944  Sterimol/B2: 3.2089  Sterimol/B3: 3.35679
  Sterimol/B4: 5.34962  Sterimol/L: 9.55656 
 
 Surface and Volume Properties
  Accessible surface: 349.677  Positive charged surface: 292.021  Negative charged surface: 57.6555  Volume: 168
  Hydrophobic surface: 198.879  Hydrophilic surface: 150.798
 
 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:


MMs03320349
PUBCHEM-ZINC05600415