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NCID-ZINC06017991

 MMsINC code: MMs02517321
Type: Neutral
Formula: C19H23NO3
SMILES:   O1C2C34C(CC(C)C2=O)C(N(CC3)C)Cc2c4c1c(OC)cc2
InChI:   InChI=1/C19H23NO3/c1-10-8-12-13-9-11-4-5-14(22-3)17-15(11)19(12,6-7-20(13)2)18(23-17)16(10)21/h4-5,10,12-13,18H,6-9H2,1-3H3/t10-,12-,13+,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.397 g/mol  logS: -2.69298  SlogP: 2.17927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.305142  Sterimol/B1: 2.32825  Sterimol/B2: 2.9298  Sterimol/B3: 5.31116
  Sterimol/B4: 8.37619  Sterimol/L: 13.2301 
 
 Surface and Volume Properties
  Accessible surface: 507.765  Positive charged surface: 400.032  Negative charged surface: 107.733  Volume: 298.5
  Hydrophobic surface: 430.752  Hydrophilic surface: 77.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02517322
NCID-ZINC06017991