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ALFAAESAR-ZINC01576248

 MMsINC code: MMs00021339
Type: Ionized
Formula: C11H20NO4-
SMILES:   O(C(C)(C)C)C(=O)NC(C(CC)C)C(=O)[O-]
InChI:   InChI=1/C11H21NO4/c1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/p-1/t7-,8+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.284 g/mol  logS: -2.32382  SlogP: 0.6757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147805  Sterimol/B1: 2.462  Sterimol/B2: 3.42224  Sterimol/B3: 3.80145
  Sterimol/B4: 7.44591  Sterimol/L: 12.2953 
 
 Surface and Volume Properties
  Accessible surface: 464.602  Positive charged surface: 301.665  Negative charged surface: 162.937  Volume: 233.625
  Hydrophobic surface: 272.227  Hydrophilic surface: 192.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00021338
ALFAAESAR-ZINC01576248