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PUBCHEM-ZINC03676840

 MMsINC code: MMs03038985
Type: Neutral
Formula: C11H15NO3
SMILES:   O(C)c1ccc(C(N)C(O)=O)c(C)c1C
InChI:   InChI=1/C11H15NO3/c1-6-7(2)9(15-3)5-4-8(6)10(12)11(13)14/h4-5,10H,12H2,1-3H3,(H,13,14)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.245 g/mol  logS: -1.73041  SlogP: 1.49194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121955  Sterimol/B1: 2.57139  Sterimol/B2: 2.80975  Sterimol/B3: 4.0085
  Sterimol/B4: 6.04463  Sterimol/L: 11.6194 
 
 Surface and Volume Properties
  Accessible surface: 409.523  Positive charged surface: 285.277  Negative charged surface: 124.246  Volume: 203.375
  Hydrophobic surface: 271.924  Hydrophilic surface: 137.599
 
 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


MMs03038986
PUBCHEM-ZINC03676840