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ENAMINE-ZINC06938292

 MMsINC code: MMs01714129
Type: Tautomer
Formula: C18H31NO3
SMILES:   O(CC(O)CNC(COC)C)c1ccc(cc1C)C(C)(C)C
InChI:   InChI=1/C18H31NO3/c1-13-9-15(18(3,4)5)7-8-17(13)22-12-16(20)10-19-14(2)11-21-6/h7-9,14,16,19-20H,10-12H2,1-6H3/t14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.45 g/mol  logS: -3.64956  SlogP: 2.65672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346236  Sterimol/B1: 2.005  Sterimol/B2: 3.10655  Sterimol/B3: 4.08012
  Sterimol/B4: 7.07498  Sterimol/L: 19.7413 
 
 Surface and Volume Properties
  Accessible surface: 641.761  Positive charged surface: 492.451  Negative charged surface: 149.31  Volume: 338.5
  Hydrophobic surface: 514.165  Hydrophilic surface: 127.596
 
 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:


MMs01714128
ENAMINE-ZINC06938292