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ENAMINE-ZINC02941150

 MMsINC code: MMs01288630
Type: Tautomer
Formula: C21H35NO3
SMILES:   O(CC(O)CNC(CC(C)(C)C)(C)C)c1ccc(cc1OC)CC=C
InChI:   InChI=1/C21H35NO3/c1-8-9-16-10-11-18(19(12-16)24-7)25-14-17(23)13-22-21(5,6)15-20(2,3)4/h8,10-12,17,22-23H,1,9,13-15H2,2-7H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.515 g/mol  logS: -5.25071  SlogP: 3.96777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424401  Sterimol/B1: 3.32896  Sterimol/B2: 4.07264  Sterimol/B3: 4.07557
  Sterimol/B4: 6.24293  Sterimol/L: 20.0514 
 
 Surface and Volume Properties
  Accessible surface: 672.728  Positive charged surface: 485.532  Negative charged surface: 187.195  Volume: 380.25
  Hydrophobic surface: 498.153  Hydrophilic surface: 174.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01288629
ENAMINE-ZINC02941150