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BACHEM-ZINC02560774

 MMsINC code: MMs00483891
Type: Ionized
Formula: C9H20NO3+
SMILES:   O(C(C)(C)C)C(C([NH3+])C(OC)=O)C
InChI:   InChI=1/C9H19NO3/c1-6(13-9(2,3)4)7(10)8(11)12-5/h6-7H,10H2,1-5H3/p+1/t6-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.263 g/mol  logS: -1.11716  SlogP: -0.0265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.337396  Sterimol/B1: 2.21671  Sterimol/B2: 2.26188  Sterimol/B3: 5.06701
  Sterimol/B4: 6.51105  Sterimol/L: 10.6003 
 
 Surface and Volume Properties
  Accessible surface: 406.678  Positive charged surface: 318.061  Negative charged surface: 88.6165  Volume: 204.75
  Hydrophobic surface: 263.126  Hydrophilic surface: 143.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs00483890
BACHEM-ZINC02560774