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ENAMINE-ZINC06553125

 MMsINC code: MMs01672905
Type: Ionized
Formula: C19H32NO4+
SMILES:   O(C)c1cc(ccc1OC)COCC(O)C[NH2+]C1CCCCC1C
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/p+1/t14-,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.468 g/mol  logS: -2.81476  SlogP: 1.9898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677396  Sterimol/B1: 2.30039  Sterimol/B2: 4.95605  Sterimol/B3: 5.10986
  Sterimol/B4: 5.96539  Sterimol/L: 19.7128 
 
 Surface and Volume Properties
  Accessible surface: 664.922  Positive charged surface: 552.385  Negative charged surface: 112.537  Volume: 357.25
  Hydrophobic surface: 582.38  Hydrophilic surface: 82.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01672904
ENAMINE-ZINC06553125