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PUBCHEM-ZINC05963302

 MMsINC code: MMs03463689
Type: Ionized
Formula: C9H20NO3+
SMILES:   O1CC([NH2+]C(C)C)C(OC)CC1O
InChI:   InChI=1/C9H19NO3/c1-6(2)10-7-5-13-9(11)4-8(7)12-3/h6-11H,4-5H2,1-3H3/p+1/t7-,8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.263 g/mol  logS: -0.30159  SlogP: -0.9195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174527  Sterimol/B1: 2.47034  Sterimol/B2: 4.01789  Sterimol/B3: 4.68166
  Sterimol/B4: 5.30883  Sterimol/L: 11.1072 
 
 Surface and Volume Properties
  Accessible surface: 412.548  Positive charged surface: 340.286  Negative charged surface: 72.2616  Volume: 198
  Hydrophobic surface: 296.886  Hydrophilic surface: 115.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03463688
PUBCHEM-ZINC05963302