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PUBCHEM-ZINC06066912

 MMsINC code: MMs03519820
Type: Ionized
Formula: C7H16NO3+
SMILES:   O1C(C)C(O)C([NH3+])CC1OC
InChI:   InChI=1/C7H15NO3/c1-4-7(9)5(8)3-6(10-2)11-4/h4-7,9H,3,8H2,1-2H3/p+1/t4-,5-,6+,7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.209 g/mol  logS: 0.1012  SlogP: -1.2609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194399  Sterimol/B1: 2.08249  Sterimol/B2: 2.85042  Sterimol/B3: 3.4256
  Sterimol/B4: 6.80712  Sterimol/L: 9.61609 
 
 Surface and Volume Properties
  Accessible surface: 355.107  Positive charged surface: 303.72  Negative charged surface: 51.3873  Volume: 162.5
  Hydrophobic surface: 221.741  Hydrophilic surface: 133.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03519819
PUBCHEM-ZINC06066912