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ENAMINE-ZINC07015384

 MMsINC code: MMs01720610
Type: Neutral
Formula: C19H31NO4
SMILES:   O(CC(O)CNCCCOC(C)C)c1ccc(cc1)CCC(=O)C
InChI:   InChI=1/C19H31NO4/c1-15(2)23-12-4-11-20-13-18(22)14-24-19-9-7-17(8-10-19)6-5-16(3)21/h7-10,15,18,20,22H,4-6,11-14H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.46 g/mol  logS: -2.25415  SlogP: 2.35257  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0206414  Sterimol/B1: 2.44674  Sterimol/B2: 3.77545  Sterimol/B3: 4.64793
  Sterimol/B4: 5.07611  Sterimol/L: 24.7771 
 
 Surface and Volume Properties
  Accessible surface: 713.476  Positive charged surface: 512.026  Negative charged surface: 201.45  Volume: 358.5
  Hydrophobic surface: 565.218  Hydrophilic surface: 148.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01720611
ENAMINE-ZINC07015384