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ENAMINE-ZINC06949337

 MMsINC code: MMs01716877
Type: Neutral
Formula: C16H27NO5
SMILES:   O(C)c1cc(ccc1OC)COCC(O)CNC(CC)CO
InChI:   InChI=1/C16H27NO5/c1-4-13(9-18)17-8-14(19)11-22-10-12-5-6-15(20-2)16(7-12)21-3/h5-7,13-14,17-19H,4,8-11H2,1-3H3/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.394 g/mol  logS: -1.49268  SlogP: 1.2082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511919  Sterimol/B1: 2.91948  Sterimol/B2: 3.00085  Sterimol/B3: 5.08587
  Sterimol/B4: 6.52391  Sterimol/L: 19.201 
 
 Surface and Volume Properties
  Accessible surface: 635.144  Positive charged surface: 512.173  Negative charged surface: 122.972  Volume: 319.625
  Hydrophobic surface: 488.444  Hydrophilic surface: 146.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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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Ions/Tautomers related molecules


MMs01716878
ENAMINE-ZINC06949337