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ENAMINE-ZINC07015388

 MMsINC code: MMs01720613
Type: Ionized
Formula: C19H32NO4+
SMILES:   O(CC(O)C[NH2+]CCCOC(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/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.468 g/mol  logS: -2.22976  SlogP: 1.32637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.026104  Sterimol/B1: 2.73449  Sterimol/B2: 3.15579  Sterimol/B3: 4.44458
  Sterimol/B4: 5.01678  Sterimol/L: 24.7031 
 
 Surface and Volume Properties
  Accessible surface: 725.657  Positive charged surface: 536.885  Negative charged surface: 188.773  Volume: 363.125
  Hydrophobic surface: 573.74  Hydrophilic surface: 151.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01720612
ENAMINE-ZINC07015388