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PUBCHEM-ZINC02572709

 MMsINC code: MMs02903167
Type: Ionized
Formula: C10H23N2O2+
SMILES:   O(C(C)(C)C)C(=O)NCC(C[NH3+])(C)C
InChI:   InChI=1/C10H22N2O2/c1-9(2,3)14-8(13)12-7-10(4,5)6-11/h6-7,11H2,1-5H3,(H,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.26607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.306 g/mol  logS: -1.09384  SlogP: 0.7792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982187  Sterimol/B1: 2.38712  Sterimol/B2: 2.8254  Sterimol/B3: 4.20255
  Sterimol/B4: 4.92024  Sterimol/L: 13.9672 
 
 Surface and Volume Properties
  Accessible surface: 462.754  Positive charged surface: 363.909  Negative charged surface: 98.8447  Volume: 226.25
  Hydrophobic surface: 280.703  Hydrophilic surface: 182.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02903166
PUBCHEM-ZINC02572709