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PUBCHEM-ZINC00290802

 MMsINC code: MMs02650777
Type: Ionized
Formula: C12H28NO3+
SMILES:   OCC([NH+](CC(C)C)CC(C)C)(CO)CO
InChI:   InChI=1/C12H27NO3/c1-10(2)5-13(6-11(3)4)12(7-14,8-15)9-16/h10-11,14-16H,5-9H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.36 g/mol  logS: -0.31792  SlogP: -1.101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.459684  Sterimol/B1: 2.84694  Sterimol/B2: 3.20011  Sterimol/B3: 5.71962
  Sterimol/B4: 7.13404  Sterimol/L: 11.1094 
 
 Surface and Volume Properties
  Accessible surface: 458.206  Positive charged surface: 368.125  Negative charged surface: 90.0809  Volume: 258.625
  Hydrophobic surface: 299.824  Hydrophilic surface: 158.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02650776
PUBCHEM-ZINC00290802