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CHEMDIV-ZINC05503123

 MMsINC code: MMs00996434
Type: Neutral
Formula: C16H19NO2
SMILES:   OC(=O)c1[nH]c(-c2ccccc2)c(c1)CCCCC
InChI:   InChI=1/C16H19NO2/c1-2-3-5-10-13-11-14(16(18)19)17-15(13)12-8-6-4-7-9-12/h4,6-9,11,17H,2-3,5,10H2,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.333 g/mol  logS: -4.56695  SlogP: 4.11257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116386  Sterimol/B1: 2.97675  Sterimol/B2: 4.03673  Sterimol/B3: 4.40231
  Sterimol/B4: 7.66626  Sterimol/L: 14.745 
 
 Surface and Volume Properties
  Accessible surface: 522.194  Positive charged surface: 335.813  Negative charged surface: 186.381  Volume: 267.5
  Hydrophobic surface: 368.852  Hydrophilic surface: 153.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00996435
CHEMDIV-ZINC05503123