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PUBCHEM-ZINC06071869

 MMsINC code: MMs03524728
Type: Neutral
Formula: C11H13NO3
SMILES:   OC(=O)CNC(=O)Cc1ccccc1C
InChI:   InChI=1/C11H13NO3/c1-8-4-2-3-5-9(8)6-10(13)12-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.229 g/mol  logS: -2.06224  SlogP: 0.73829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784636  Sterimol/B1: 2.25846  Sterimol/B2: 3.02582  Sterimol/B3: 3.10916
  Sterimol/B4: 6.23847  Sterimol/L: 14.3492 
 
 Surface and Volume Properties
  Accessible surface: 422.912  Positive charged surface: 258.533  Negative charged surface: 164.379  Volume: 198.875
  Hydrophobic surface: 279.745  Hydrophilic surface: 143.167
 
 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


MMs03524729
PUBCHEM-ZINC06071869