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CHEMBRIDGE-ZINC00461832

 MMsINC code: MMs00623206
Type: Neutral
Formula: C11H13NO3
SMILES:   OC(=O)c1cc(NC(=O)CC)c(cc1)C
InChI:   InChI=1/C11H13NO3/c1-3-10(13)12-9-6-8(11(14)15)5-4-7(9)2/h4-6H,3H2,1-2H3,(H,12,13)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.229 g/mol  logS: -1.92597  SlogP: 2.04172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029064  Sterimol/B1: 2.55141  Sterimol/B2: 3.01836  Sterimol/B3: 3.75792
  Sterimol/B4: 6.39241  Sterimol/L: 12.5585 
 
 Surface and Volume Properties
  Accessible surface: 423.988  Positive charged surface: 266.532  Negative charged surface: 157.456  Volume: 199
  Hydrophobic surface: 272.41  Hydrophilic surface: 151.578
 
 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


MMs00623207
CHEMBRIDGE-ZINC00461832