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IFLAB-ZINC04942395

 MMsINC code: MMs02069514
Type: Neutral
Formula: C21H37NO3
SMILES:   O(CCOCC(O)CNC(CC(C)(C)C)(C)C)c1cc(C)c(cc1)C
InChI:   InChI=1/C21H37NO3/c1-16-8-9-19(12-17(16)2)25-11-10-24-14-18(23)13-22-21(6,7)15-20(3,4)5/h8-9,12,18,22-23H,10-11,13-15H2,1-7H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.531 g/mol  logS: -4.8192  SlogP: 3.86414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585795  Sterimol/B1: 3.12667  Sterimol/B2: 3.61647  Sterimol/B3: 5.22223
  Sterimol/B4: 6.1696  Sterimol/L: 20.07 
 
 Surface and Volume Properties
  Accessible surface: 693.292  Positive charged surface: 498.892  Negative charged surface: 194.4  Volume: 383
  Hydrophobic surface: 569.623  Hydrophilic surface: 123.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02069515
IFLAB-ZINC04942395