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PUBCHEM-ZINC03676920

 MMsINC code: MMs03039049
Type: Neutral
Formula: C11H15NO3
SMILES:   O(C)c1cc(ccc1C(N)C(O)=O)CC
InChI:   InChI=1/C11H15NO3/c1-3-7-4-5-8(9(6-7)15-2)10(12)11(13)14/h4-6,10H,3,12H2,1-2H3,(H,13,14)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4218 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: 0.114157  Sterimol/B1: 2.6808  Sterimol/B2: 3.52219  Sterimol/B3: 3.69125
  Sterimol/B4: 5.80929  Sterimol/L: 12.074 
 
 Surface and Volume Properties
  Accessible surface: 420.172  Positive charged surface: 295.699  Negative charged surface: 124.473  Volume: 206.75
  Hydrophobic surface: 259.821  Hydrophilic surface: 160.351
 
 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


MMs03039050
PUBCHEM-ZINC03676920