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PUBCHEM-ZINC01074956

 MMsINC code: MMs02764794
Type: Neutral
Formula: C12H15NO3
SMILES:   OC(=O)c1ccccc1NC(=O)C(CC)C
InChI:   InChI=1/C12H15NO3/c1-3-8(2)11(14)13-10-7-5-4-6-9(10)12(15)16/h4-8H,3H2,1-2H3,(H,13,14)(H,15,16)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -2.48249  SlogP: 2.3694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304902  Sterimol/B1: 2.68443  Sterimol/B2: 3.1256  Sterimol/B3: 4.43595
  Sterimol/B4: 5.40125  Sterimol/L: 13.4063 
 
 Surface and Volume Properties
  Accessible surface: 441.311  Positive charged surface: 277.842  Negative charged surface: 163.469  Volume: 217.125
  Hydrophobic surface: 289.109  Hydrophilic surface: 152.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02764795
PUBCHEM-ZINC01074956