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PUBCHEM-ZINC03678247

 MMsINC code: MMs03039822
Type: Neutral
Formula: C12H17NO3
SMILES:   O(C)c1cc(CC)c(cc1)C(N)CC(O)=O
InChI:   InChI=1/C12H17NO3/c1-3-8-6-9(16-2)4-5-10(8)11(13)7-12(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)=45.1695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.272 g/mol  logS: -1.96708  SlogP: 1.82757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107571  Sterimol/B1: 2.29349  Sterimol/B2: 2.70076  Sterimol/B3: 4.13656
  Sterimol/B4: 6.5628  Sterimol/L: 14.1375 
 
 Surface and Volume Properties
  Accessible surface: 438.269  Positive charged surface: 297.509  Negative charged surface: 140.76  Volume: 223
  Hydrophobic surface: 273.451  Hydrophilic surface: 164.818
 
 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.