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PUBCHEM-ZINC05157090

 MMsINC code: MMs03213538
Type: Ionized
Formula: C7H16NO3+
SMILES:   OC1CC(O)C([NH3+])CC1CO
InChI:   InChI=1/C7H15NO3/c8-5-1-4(3-9)6(10)2-7(5)11/h4-7,9-11H,1-3,8H2/p+1/t4-,5+,6+,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.209 g/mol  logS: 0.7214  SlogP: -2.279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21674  Sterimol/B1: 2.53416  Sterimol/B2: 2.55566  Sterimol/B3: 3.62226
  Sterimol/B4: 5.3733  Sterimol/L: 9.85725 
 
 Surface and Volume Properties
  Accessible surface: 337.678  Positive charged surface: 280.758  Negative charged surface: 56.9203  Volume: 156.75
  Hydrophobic surface: 169.981  Hydrophilic surface: 167.697
 
 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:


MMs03213537
PUBCHEM-ZINC05157090