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NCID-ZINC01564407

 MMsINC code: MMs02226055
Type: Neutral
Formula: C18H23NO3
SMILES:   O1CCc2c([nH]c3c2cccc3CCC)C1(CC(O)=O)CC
InChI:   InChI=1/C18H23NO3/c1-3-6-12-7-5-8-13-14-9-10-22-18(4-2,11-15(20)21)17(14)19-16(12)13/h5,7-8,19H,3-4,6,9-11H2,1-2H3,(H,20,21)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.386 g/mol  logS: -3.72542  SlogP: 4.08454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172935  Sterimol/B1: 2.08113  Sterimol/B2: 3.43368  Sterimol/B3: 5.47676
  Sterimol/B4: 8.21613  Sterimol/L: 13.2861 
 
 Surface and Volume Properties
  Accessible surface: 542.619  Positive charged surface: 371.965  Negative charged surface: 166.08  Volume: 301.25
  Hydrophobic surface: 407.074  Hydrophilic surface: 135.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02226056
NCID-ZINC01564407