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PUBCHEM-ZINC03676921

 MMsINC code: MMs03039051
Type: Neutral
Formula: C11H15NO3
SMILES:   O(C)c1cc(CC)c(cc1)C(N)C(O)=O
InChI:   InChI=1/C11H15NO3/c1-3-7-6-8(15-2)4-5-9(7)10(12)11(13)14/h4-6,10H,3,12H2,1-2H3,(H,13,14)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.245 g/mol  logS: -2.08516  SlogP: 1.43747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150022  Sterimol/B1: 2.16576  Sterimol/B2: 2.33582  Sterimol/B3: 4.90871
  Sterimol/B4: 6.66679  Sterimol/L: 11.6106 
 
 Surface and Volume Properties
  Accessible surface: 412.898  Positive charged surface: 283.585  Negative charged surface: 129.313  Volume: 205.125
  Hydrophobic surface: 249.988  Hydrophilic surface: 162.91
 
 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


MMs03039052
PUBCHEM-ZINC03676921