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CHEMBRIDGE-ZINC03597303

 MMsINC code: MMs00753742
Type: Neutral
Formula: C11H13NO3
SMILES:   OC(=O)c1ccc(NC(=O)C(C)C)cc1
InChI:   InChI=1/C11H13NO3/c1-7(2)10(13)12-9-5-3-8(4-6-9)11(14)15/h3-7H,1-2H3,(H,12,13)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.229 g/mol  logS: -1.96727  SlogP: 1.9793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264441  Sterimol/B1: 2.5628  Sterimol/B2: 2.89057  Sterimol/B3: 3.19148
  Sterimol/B4: 4.89468  Sterimol/L: 13.9774 
 
 Surface and Volume Properties
  Accessible surface: 423.986  Positive charged surface: 259.629  Negative charged surface: 164.357  Volume: 199.375
  Hydrophobic surface: 254.273  Hydrophilic surface: 169.713
 
 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


MMs00753743
CHEMBRIDGE-ZINC03597303