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PUBCHEM-ZINC01531041

 MMsINC code: MMs02813415
Type: Neutral
Formula: C7H14NO3+
SMILES:   OC1CC([N+](C1)(C)C)C(O)=O
InChI:   InChI=1/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/p+1/t5-,6+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.193 g/mol  logS: 0.49804  SlogP: -0.7194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.404905  Sterimol/B1: 2.29575  Sterimol/B2: 2.52602  Sterimol/B3: 4.56725
  Sterimol/B4: 5.46916  Sterimol/L: 9.13696 
 
 Surface and Volume Properties
  Accessible surface: 333.52  Positive charged surface: 271.021  Negative charged surface: 62.4992  Volume: 154
  Hydrophobic surface: 170.515  Hydrophilic surface: 163.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.