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PUBCHEM-ZINC03677129

 MMsINC code: MMs03039231
Type: Neutral
Formula: C12H17NO3
SMILES:   O(C)c1ccc(cc1C(N)(CC)C(O)=O)C
InChI:   InChI=1/C12H17NO3/c1-4-12(13,11(14)15)9-7-8(2)5-6-10(9)16-3/h5-7H,4,13H2,1-3H3,(H,14,15)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.272 g/mol  logS: -2.09892  SlogP: 1.96372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17425  Sterimol/B1: 2.42508  Sterimol/B2: 3.47163  Sterimol/B3: 5.1436
  Sterimol/B4: 6.22572  Sterimol/L: 11.4729 
 
 Surface and Volume Properties
  Accessible surface: 431.237  Positive charged surface: 302.108  Negative charged surface: 129.129  Volume: 221
  Hydrophobic surface: 302.775  Hydrophilic surface: 128.462
 
 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


MMs03039232
PUBCHEM-ZINC03677129