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ENAMINE-ZINC06553125

 MMsINC code: MMs01672904
Type: Neutral
Formula: C19H31NO4
SMILES:   O(C)c1cc(ccc1OC)COCC(O)CNC1CCCCC1C
InChI:   InChI=1/C19H31NO4/c1-14-6-4-5-7-17(14)20-11-16(21)13-24-12-15-8-9-18(22-2)19(10-15)23-3/h8-10,14,16-17,20-21H,4-7,11-13H2,1-3H3/t14-,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.46 g/mol  logS: -2.83915  SlogP: 3.016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491039  Sterimol/B1: 2.09995  Sterimol/B2: 3.46444  Sterimol/B3: 5.97898
  Sterimol/B4: 6.01717  Sterimol/L: 20.4746 
 
 Surface and Volume Properties
  Accessible surface: 664.382  Positive charged surface: 534.004  Negative charged surface: 130.378  Volume: 350.125
  Hydrophobic surface: 570.851  Hydrophilic surface: 93.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01672905
ENAMINE-ZINC06553125