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ENAMINE-ZINC05938926

 MMsINC code: MMs01647965
Type: Neutral
Formula: C22H31NO4
SMILES:   O(C)c1ccc(cc1)C(OCC(O)CN(C(C)C)C)c1ccc(OC)cc1
InChI:   InChI=1/C22H31NO4/c1-16(2)23(3)14-19(24)15-27-22(17-6-10-20(25-4)11-7-17)18-8-12-21(26-5)13-9-18/h6-13,16,19,22,24H,14-15H2,1-5H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.493 g/mol  logS: -3.71951  SlogP: 3.6064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12099  Sterimol/B1: 2.98481  Sterimol/B2: 5.16604  Sterimol/B3: 5.96726
  Sterimol/B4: 8.643  Sterimol/L: 17.0681 
 
 Surface and Volume Properties
  Accessible surface: 701.014  Positive charged surface: 526.265  Negative charged surface: 174.749  Volume: 389.5
  Hydrophobic surface: 612.434  Hydrophilic surface: 88.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01647966
ENAMINE-ZINC05938926