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PUBCHEM-ZINC03676842

 MMsINC code: MMs03038989
Type: Neutral
Formula: C11H15NO3
SMILES:   O(C)c1cc(C)c(cc1C)C(N)C(O)=O
InChI:   InChI=1/C11H15NO3/c1-6-5-9(15-3)7(2)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)=75.2553 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: 0.121296  Sterimol/B1: 2.29818  Sterimol/B2: 3.25304  Sterimol/B3: 3.47943
  Sterimol/B4: 7.22063  Sterimol/L: 11.6222 
 
 Surface and Volume Properties
  Accessible surface: 418.149  Positive charged surface: 293.229  Negative charged surface: 124.921  Volume: 205.25
  Hydrophobic surface: 278.877  Hydrophilic surface: 139.272
 
 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


MMs03038990
PUBCHEM-ZINC03676842