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CHEMDIV-ZINC00201629

 MMsINC code: MMs00838668
Type: Neutral
Formula: C16H18N2O3
SMILES:   OC(=O)c1[nH]c2c(cccc2)c1CC(=O)NC1CCCC1
InChI:   InChI=1/C16H18N2O3/c19-14(17-10-5-1-2-6-10)9-12-11-7-3-4-8-13(11)18-15(12)16(20)21/h3-4,7-8,10,18H,1-2,5-6,9H2,(H,17,19)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.331 g/mol  logS: -2.96062  SlogP: 2.46737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593717  Sterimol/B1: 2.55402  Sterimol/B2: 3.34068  Sterimol/B3: 3.58204
  Sterimol/B4: 8.74662  Sterimol/L: 14.8233 
 
 Surface and Volume Properties
  Accessible surface: 524.802  Positive charged surface: 342.796  Negative charged surface: 178.675  Volume: 274.25
  Hydrophobic surface: 383.89  Hydrophilic surface: 140.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00838669
CHEMDIV-ZINC00201629