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PUBCHEM-ZINC03677810

 MMsINC code: MMs03039658
Type: Neutral
Formula: C12H17NO3
SMILES:   O(C)c1ccc(cc1)C(N)(C(OCC)=O)C
InChI:   InChI=1/C12H17NO3/c1-4-16-11(14)12(2,13)9-5-7-10(15-3)8-6-9/h5-8H,4,13H2,1-3H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.272 g/mol  logS: -2.16277  SlogP: 1.7437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118222  Sterimol/B1: 2.55625  Sterimol/B2: 2.96815  Sterimol/B3: 4.39942
  Sterimol/B4: 5.27969  Sterimol/L: 15.1451 
 
 Surface and Volume Properties
  Accessible surface: 459.944  Positive charged surface: 325.817  Negative charged surface: 134.127  Volume: 224.375
  Hydrophobic surface: 343.776  Hydrophilic surface: 116.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.