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NCID-ZINC01570989

 MMsINC code: MMs02231200
Type: Neutral
Formula: C12H15NO3
SMILES:   OC(=O)C(NC(=O)C)Cc1cc(ccc1)C
InChI:   InChI=1/C12H15NO3/c1-8-4-3-5-10(6-8)7-11(12(15)16)13-9(2)14/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -2.0696  SlogP: 1.12679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161565  Sterimol/B1: 2.68636  Sterimol/B2: 4.58211  Sterimol/B3: 4.62144
  Sterimol/B4: 5.18823  Sterimol/L: 11.7558 
 
 Surface and Volume Properties
  Accessible surface: 450.223  Positive charged surface: 263.865  Negative charged surface: 186.358  Volume: 218.75
  Hydrophobic surface: 323.014  Hydrophilic surface: 127.209
 
 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


MMs02231201
NCID-ZINC01570989