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OAKWOOD-ZINC04290581

 MMsINC code: MMs02551163
Type: Ionized
Formula: C10H21N2O2+
SMILES:   O(C(C)(C)C)C(=O)N(C)C1CC[NH2+]C1
InChI:   InChI=1/C10H20N2O2/c1-10(2,3)14-9(13)12(4)8-5-6-11-7-8/h8,11H,5-7H2,1-4H3/p+1/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.29 g/mol  logS: -0.80873  SlogP: 0.189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13488  Sterimol/B1: 2.32687  Sterimol/B2: 2.47598  Sterimol/B3: 4.39077
  Sterimol/B4: 5.29572  Sterimol/L: 12.7293 
 
 Surface and Volume Properties
  Accessible surface: 433.474  Positive charged surface: 367.045  Negative charged surface: 66.4288  Volume: 216.5
  Hydrophobic surface: 311.191  Hydrophilic surface: 122.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02551162
OAKWOOD-ZINC04290581