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ENAMINE-ZINC03407317

 MMsINC code: MMs01423616
Type: Tautomer
Formula: C10H11NO3
SMILES:   OC(=O)C(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C10H11NO3/c1-6-3-4-8(5-7(6)2)11-9(12)10(13)14/h3-5H,1-2H3,(H,11,12)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.202 g/mol  logS: -2.53065  SlogP: 1.32654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263426  Sterimol/B1: 2.52535  Sterimol/B2: 2.53241  Sterimol/B3: 3.94501
  Sterimol/B4: 4.50859  Sterimol/L: 12.9268 
 
 Surface and Volume Properties
  Accessible surface: 396.284  Positive charged surface: 228.076  Negative charged surface: 168.208  Volume: 182
  Hydrophobic surface: 239.728  Hydrophilic surface: 156.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01423615
ENAMINE-ZINC03407317