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NCID-ZINC05852915

 MMsINC code: MMs02508249
Type: Neutral
Formula: C20H25NO4
SMILES:   O1C2C34C(CC2(OC)OC)(C=Cc2c3c1c(OC)cc2)CN(CC4)C
InChI:   InChI=1/C20H25NO4/c1-21-10-9-19-15-13-5-6-14(22-2)16(15)25-17(19)20(23-3,24-4)11-18(19,12-21)8-7-13/h5-8,17H,9-12H2,1-4H3/t17-,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.423 g/mol  logS: -2.61824  SlogP: 2.4355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226356  Sterimol/B1: 2.35593  Sterimol/B2: 3.34133  Sterimol/B3: 5.17159
  Sterimol/B4: 9.40769  Sterimol/L: 13.2768 
 
 Surface and Volume Properties
  Accessible surface: 532.767  Positive charged surface: 448.431  Negative charged surface: 84.3368  Volume: 328
  Hydrophobic surface: 499.764  Hydrophilic surface: 33.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02508250
NCID-ZINC05852915