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CHEMSTAR-ZINC01053255

 MMsINC code: MMs01077199
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)=47.106 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: 0.107529  Sterimol/B1: 3.4547  Sterimol/B2: 3.74569  Sterimol/B3: 4.41673
  Sterimol/B4: 5.02476  Sterimol/L: 14.6101 
 
 Surface and Volume Properties
  Accessible surface: 507.934  Positive charged surface: 324.352  Negative charged surface: 183.582  Volume: 264.375
  Hydrophobic surface: 393.283  Hydrophilic surface: 114.651
 
 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


MMs01077200
CHEMSTAR-ZINC01053255