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ENAMINE-ZINC06906660

 MMsINC code: MMs01712375
Type: Tautomer
Formula: C19H33NO3
SMILES:   O(C)c1ccccc1COCC(O)CNC(CCCC(C)C)C
InChI:   InChI=1/C19H33NO3/c1-15(2)8-7-9-16(3)20-12-18(21)14-23-13-17-10-5-6-11-19(17)22-4/h5-6,10-11,15-16,18,20-21H,7-9,12-14H2,1-4H3/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9987 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: 0.0483116  Sterimol/B1: 2.45525  Sterimol/B2: 3.87796  Sterimol/B3: 4.24371
  Sterimol/B4: 8.49197  Sterimol/L: 19.6216 
 
 Surface and Volume Properties
  Accessible surface: 683.057  Positive charged surface: 518.891  Negative charged surface: 164.166  Volume: 356.375
  Hydrophobic surface: 564.765  Hydrophilic surface: 118.292
 
 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:


MMs01712374
ENAMINE-ZINC06906660