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PUBCHEM-ZINC06364709

 MMsINC code: MMs03688784
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)=27.7128 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: 0.156923  Sterimol/B1: 2.49866  Sterimol/B2: 3.95161  Sterimol/B3: 4.57848
  Sterimol/B4: 5.43183  Sterimol/L: 11.7811 
 
 Surface and Volume Properties
  Accessible surface: 410.754  Positive charged surface: 334.356  Negative charged surface: 76.3981  Volume: 199.25
  Hydrophobic surface: 290.599  Hydrophilic surface: 120.155
 
 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:


MMs03688783
PUBCHEM-ZINC06364709