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NCID-ZINC05732918

 MMsINC code: MMs02491810
Type: Neutral
Formula: C18H25NO4
SMILES:   O1C2C3(c4c1c(OC)ccc4CC(NC)C3(O)CCC2O)CC
InChI:   InChI=1/C18H25NO4/c1-4-17-14-10-5-6-12(22-3)15(14)23-16(17)11(20)7-8-18(17,21)13(9-10)19-2/h5-6,11,13,16,19-21H,4,7-9H2,1-3H3/t11-,13-,16+,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.401 g/mol  logS: -2.35917  SlogP: 1.13387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273125  Sterimol/B1: 2.4958  Sterimol/B2: 5.32771  Sterimol/B3: 5.68298
  Sterimol/B4: 6.82898  Sterimol/L: 13.918 
 
 Surface and Volume Properties
  Accessible surface: 520.094  Positive charged surface: 408.758  Negative charged surface: 111.336  Volume: 304.75
  Hydrophobic surface: 397.438  Hydrophilic surface: 122.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.