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NCID-ZINC01698870

 MMsINC code: MMs02329136
Type: Neutral
Formula: C11H13NO3
SMILES:   OC(=O)c1cc(C)c(NC(=O)C)c(c1)C
InChI:   InChI=1/C11H13NO3/c1-6-4-9(11(14)15)5-7(2)10(6)12-8(3)13/h4-5H,1-3H3,(H,12,13)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.229 g/mol  logS: -1.88467  SlogP: 1.96004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563293  Sterimol/B1: 2.21304  Sterimol/B2: 2.51484  Sterimol/B3: 3.61133
  Sterimol/B4: 7.25096  Sterimol/L: 12.7753 
 
 Surface and Volume Properties
  Accessible surface: 414.878  Positive charged surface: 246.581  Negative charged surface: 168.297  Volume: 198.75
  Hydrophobic surface: 276.964  Hydrophilic surface: 137.914
 
 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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Ions/Tautomers related molecules


MMs02329137
NCID-ZINC01698870