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ENAMINE-ZINC07000427

 MMsINC code: MMs01717913
Type: Neutral
Formula: C20H33NO4
SMILES:   O(CC(O)CNCC(CCCC)CC)c1ccc(cc1OC)C(=O)C
InChI:   InChI=1/C20H33NO4/c1-5-7-8-16(6-2)12-21-13-18(23)14-25-19-10-9-17(15(3)22)11-20(19)24-4/h9-11,16,18,21,23H,5-8,12-14H2,1-4H3/t16-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.487 g/mol  logS: -4.15394  SlogP: 3.4435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220329  Sterimol/B1: 2.44956  Sterimol/B2: 4.21499  Sterimol/B3: 4.25494
  Sterimol/B4: 6.28715  Sterimol/L: 22.4042 
 
 Surface and Volume Properties
  Accessible surface: 708.135  Positive charged surface: 529.676  Negative charged surface: 178.459  Volume: 372.375
  Hydrophobic surface: 567.255  Hydrophilic surface: 140.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01717914
ENAMINE-ZINC07000427