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PUBCHEM-ZINC03676850

 MMsINC code: MMs03039001
Type: Neutral
Formula: C11H15NO3
SMILES:   O(C)c1ccc(cc1C(N)C(O)=O)CC
InChI:   InChI=1/C11H15NO3/c1-3-7-4-5-9(15-2)8(6-7)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)=62.5963 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: 0.130727  Sterimol/B1: 2.79073  Sterimol/B2: 3.65425  Sterimol/B3: 4.35758
  Sterimol/B4: 4.95931  Sterimol/L: 11.7507 
 
 Surface and Volume Properties
  Accessible surface: 426.616  Positive charged surface: 299.343  Negative charged surface: 127.273  Volume: 206.625
  Hydrophobic surface: 264.966  Hydrophilic surface: 161.65
 
 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


MMs03039002
PUBCHEM-ZINC03676850