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NCID-ZINC05699865

 MMsINC code: MMs02486408
Type: Neutral
Formula: C18H23NO4
SMILES:   O1C2C34CCN(C(Cc5c3c1c(OC)cc5)C4(O)CCC2O)C
InChI:   InChI=1/C18H23NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,11,13,16,20-21H,5-9H2,1-2H3/t11-,13+,16-,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.385 g/mol  logS: -1.9983  SlogP: 0.83997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257184  Sterimol/B1: 2.20277  Sterimol/B2: 3.91895  Sterimol/B3: 4.27671
  Sterimol/B4: 7.71974  Sterimol/L: 13.0418 
 
 Surface and Volume Properties
  Accessible surface: 491.815  Positive charged surface: 410.17  Negative charged surface: 81.6454  Volume: 295
  Hydrophobic surface: 406.37  Hydrophilic surface: 85.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02486409
NCID-ZINC05699865