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PUBCHEM-ZINC03677015

 MMsINC code: MMs03039113
Type: Neutral
Formula: C11H15NO3
SMILES:   O(C)c1ccc(cc1)C(N)(CC)C(O)=O
InChI:   InChI=1/C11H15NO3/c1-3-11(12,10(13)14)8-4-6-9(15-2)7-5-8/h4-7H,3,12H2,1-2H3,(H,13,14)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.245 g/mol  logS: -1.625  SlogP: 1.6553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200647  Sterimol/B1: 2.43891  Sterimol/B2: 3.64787  Sterimol/B3: 3.9078
  Sterimol/B4: 6.09492  Sterimol/L: 12.3321 
 
 Surface and Volume Properties
  Accessible surface: 411.19  Positive charged surface: 284.248  Negative charged surface: 126.941  Volume: 203.875
  Hydrophobic surface: 262.534  Hydrophilic surface: 148.656
 
 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


MMs03039114
PUBCHEM-ZINC03677015