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CHEMBLOCK-ZINC04717133

 MMsINC code: MMs00572404
Type: Neutral
Formula: C11H11NO3
SMILES:   OC(=O)c1cc2CCN(c2cc1)C(=O)C
InChI:   InChI=1/C11H11NO3/c1-7(13)12-5-4-8-6-9(11(14)15)2-3-10(8)12/h2-3,6H,4-5H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.213 g/mol  logS: -1.64161  SlogP: 1.29377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277081  Sterimol/B1: 2.11202  Sterimol/B2: 2.37757  Sterimol/B3: 2.39011
  Sterimol/B4: 6.62357  Sterimol/L: 12.4307 
 
 Surface and Volume Properties
  Accessible surface: 388.315  Positive charged surface: 239.332  Negative charged surface: 148.983  Volume: 189.25
  Hydrophobic surface: 248.418  Hydrophilic surface: 139.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00572405
CHEMBLOCK-ZINC04717133