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ENAMINE-ZINC02655941

 MMsINC code: MMs01278901
Type: Tautomer
Formula: C19H33NO3
SMILES:   O(C)c1ccc(cc1)COCC(O)CNC(CCCC(C)C)C
InChI:   InChI=1/C19H33NO3/c1-15(2)6-5-7-16(3)20-12-18(21)14-23-13-17-8-10-19(22-4)11-9-17/h8-11,15-16,18,20-21H,5-7,12-14H2,1-4H3/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.477 g/mol  logS: -4.03293  SlogP: 3.6435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427586  Sterimol/B1: 2.4686  Sterimol/B2: 3.68919  Sterimol/B3: 4.02472
  Sterimol/B4: 8.61258  Sterimol/L: 20.6077 
 
 Surface and Volume Properties
  Accessible surface: 689.561  Positive charged surface: 525.448  Negative charged surface: 164.113  Volume: 356.75
  Hydrophobic surface: 558.496  Hydrophilic surface: 131.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01278900
ENAMINE-ZINC02655941