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PUBCHEM-ZINC01845689

 MMsINC code: MMs02823844
Type: Neutral
Formula: C11H13NO3
SMILES:   OC(=O)c1ccc(cc1)C(=O)NC(C)C
InChI:   InChI=1/C11H13NO3/c1-7(2)12-10(13)8-3-5-9(6-4-8)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)=33.1692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.229 g/mol  logS: -2.15483  SlogP: 1.523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429706  Sterimol/B1: 2.35552  Sterimol/B2: 2.45873  Sterimol/B3: 4.02641
  Sterimol/B4: 5.23975  Sterimol/L: 13.9231 
 
 Surface and Volume Properties
  Accessible surface: 427.786  Positive charged surface: 254.858  Negative charged surface: 172.929  Volume: 200.75
  Hydrophobic surface: 253.262  Hydrophilic surface: 174.524
 
 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


MMs02823845
PUBCHEM-ZINC01845689