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IFLAB-ZINC04942383

 MMsINC code: MMs02069492
Type: Neutral
Formula: C19H31NO4
SMILES:   O1C(CN(CC1C)CC(O)COCCOc1cc(C)c(cc1)C)C
InChI:   InChI=1/C19H31NO4/c1-14-5-6-19(9-15(14)2)23-8-7-22-13-18(21)12-20-10-16(3)24-17(4)11-20/h5-6,9,16-18,21H,7-8,10-13H2,1-4H3/t16-,17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.46 g/mol  logS: -3.16699  SlogP: 2.16894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764675  Sterimol/B1: 3.41911  Sterimol/B2: 3.8841  Sterimol/B3: 4.84926
  Sterimol/B4: 6.29554  Sterimol/L: 19.2094 
 
 Surface and Volume Properties
  Accessible surface: 674.828  Positive charged surface: 499.336  Negative charged surface: 175.493  Volume: 349
  Hydrophobic surface: 570.312  Hydrophilic surface: 104.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02069493
IFLAB-ZINC04942383