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PUBCHEM-ZINC05985064

MMsINC code: MMs03477455

Type: Neutral
Formula: C12H17NO3
SMILES:   O(C)c1cc(CC)c(cc1)CC(N)C(O)=O
InChI:   InChI=1/C12H17NO3/c1-3-8-6-10(16-2)5-4-9(8)7-11(13)12(14)15/h4-6,11H,3,7,13H2,1-2H3,(H,14,15)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.2198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.272 g/mol  logS: -2.14663  SlogP: 1.21194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833791  Sterimol/B1: 2.24022  Sterimol/B2: 2.49741  Sterimol/B3: 3.52608
  Sterimol/B4: 7.29457  Sterimol/L: 14.0632 
 
 Surface and Volume Properties
  Accessible surface: 442.128  Positive charged surface: 309.002  Negative charged surface: 133.125  Volume: 222.25
  Hydrophobic surface: 274.546  Hydrophilic surface: 167.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.