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ASINEX-ZINC04983402

 MMsINC code: MMs00421903
Type: Neutral
Formula: C16H17NO3
SMILES:   OC(=O)c1cc(ccc1)Cn1c(C)c(cc1C)C(=O)C
InChI:   InChI=1/C16H17NO3/c1-10-7-15(12(3)18)11(2)17(10)9-13-5-4-6-14(8-13)16(19)20/h4-8H,9H2,1-3H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.316 g/mol  logS: -2.39846  SlogP: 3.32044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150336  Sterimol/B1: 2.36539  Sterimol/B2: 2.91114  Sterimol/B3: 5.07479
  Sterimol/B4: 7.29268  Sterimol/L: 14.6202 
 
 Surface and Volume Properties
  Accessible surface: 496.873  Positive charged surface: 284.824  Negative charged surface: 212.05  Volume: 268.5
  Hydrophobic surface: 349.656  Hydrophilic surface: 147.217
 
 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


MMs00421904
ASINEX-ZINC04983402