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CHEMSTAR-ZINC00439754

 MMsINC code: MMs01075129
Type: Neutral
Formula: C15H17NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C15H17NO3/c1-10-5-4-6-11(9-10)16-14(17)12-7-2-3-8-13(12)15(18)19/h2-6,9,12-13H,7-8H2,1H3,(H,16,17)(H,18,19)/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.305 g/mol  logS: -1.98819  SlogP: 2.60052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825156  Sterimol/B1: 2.38223  Sterimol/B2: 3.61894  Sterimol/B3: 4.74723
  Sterimol/B4: 5.88538  Sterimol/L: 14.8323 
 
 Surface and Volume Properties
  Accessible surface: 486.234  Positive charged surface: 309.982  Negative charged surface: 176.252  Volume: 251.875
  Hydrophobic surface: 357.215  Hydrophilic surface: 129.019
 
 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


MMs01075130
CHEMSTAR-ZINC00439754