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CHEMSTAR-ZINC04157342

 MMsINC code: MMs01109774
Type: Neutral
Formula: C16H19NO3
SMILES:   OC(=O)C1C2CC(CC2)C1C(=O)NCc1ccccc1
InChI:   InChI=1/C16H19NO3/c18-15(17-9-10-4-2-1-3-5-10)13-11-6-7-12(8-11)14(13)16(19)20/h1-5,11-14H,6-9H2,(H,17,18)(H,19,20)/t11-,12+,13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.332 g/mol  logS: -3.03581  SlogP: 2.3161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925077  Sterimol/B1: 3.21351  Sterimol/B2: 3.54133  Sterimol/B3: 3.8394
  Sterimol/B4: 4.99896  Sterimol/L: 14.5546 
 
 Surface and Volume Properties
  Accessible surface: 496.776  Positive charged surface: 332.965  Negative charged surface: 163.811  Volume: 260.875
  Hydrophobic surface: 403.985  Hydrophilic surface: 92.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs01109775
CHEMSTAR-ZINC04157342