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MAYBRIDGE-ZINC00135380

 MMsINC code: MMs02138158
Type: Neutral
Formula: C12H15NO3
SMILES:   OC(=O)C(NC(=O)C)CCc1ccccc1
InChI:   InChI=1/C12H15NO3/c1-9(14)13-11(12(15)16)8-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -1.79745  SlogP: 1.20847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906656  Sterimol/B1: 2.30442  Sterimol/B2: 3.00734  Sterimol/B3: 3.41137
  Sterimol/B4: 7.2445  Sterimol/L: 13.6795 
 
 Surface and Volume Properties
  Accessible surface: 451.045  Positive charged surface: 265.4  Negative charged surface: 185.644  Volume: 218.375
  Hydrophobic surface: 322.303  Hydrophilic surface: 128.742
 
 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


MMs02138159
MAYBRIDGE-ZINC00135380