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ENAMINE-ZINC06313451

 MMsINC code: MMs01660992
Type: Tautomer
Formula: C25H25NO3
SMILES:   Oc1cc(ccc1)\C=C/1\CC(Cc2c\1nc1c(cccc1)c2C(O)=O)C(C)(C)C
InChI:   InChI=1/C25H25NO3/c1-25(2,3)17-13-16(11-15-7-6-8-18(27)12-15)23-20(14-17)22(24(28)29)19-9-4-5-10-21(19)26-23/h4-12,17,27H,13-14H2,1-3H3,(H,28,29)/b16-11+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.479 g/mol  logS: -6.63255  SlogP: 5.78767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786845  Sterimol/B1: 2.41753  Sterimol/B2: 2.5388  Sterimol/B3: 4.55056
  Sterimol/B4: 9.66275  Sterimol/L: 16.2452 
 
 Surface and Volume Properties
  Accessible surface: 638.753  Positive charged surface: 373.44  Negative charged surface: 259.923  Volume: 382.25
  Hydrophobic surface: 439.569  Hydrophilic surface: 199.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01660991
ENAMINE-ZINC06313451