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CHEMBLOCK-ZINC00438679

 MMsINC code: MMs00504582
Type: Neutral
Formula: C15H17NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1ccccc1C
InChI:   InChI=1/C15H17NO3/c1-10-6-2-5-9-13(10)16-14(17)11-7-3-4-8-12(11)15(18)19/h2-6,9,11-12H,7-8H2,1H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.305 g/mol  logS: -1.67474  SlogP: 2.60052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106279  Sterimol/B1: 2.22614  Sterimol/B2: 2.37452  Sterimol/B3: 4.65938
  Sterimol/B4: 6.79782  Sterimol/L: 13.8368 
 
 Surface and Volume Properties
  Accessible surface: 482.652  Positive charged surface: 302.051  Negative charged surface: 180.601  Volume: 250.875
  Hydrophobic surface: 360.797  Hydrophilic surface: 121.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00504583
CHEMBLOCK-ZINC00438679