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ENAMINE-ZINC03291754

 MMsINC code: MMs01353658
Type: Neutral
Formula: C23H24O5
SMILES:   O(C)c1ccc(cc1O)\C=C/1\CC(C\C(=C/c2cc(O)c(OC)cc2)\C\1=O)C
InChI:   InChI=1/C23H24O5/c1-14-8-17(10-15-4-6-21(27-2)19(24)12-15)23(26)18(9-14)11-16-5-7-22(28-3)20(25)13-16/h4-7,10-14,24-25H,8-9H2,1-3H3/b17-10-,18-11+/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.44 g/mol  logS: -4.80849  SlogP: 4.581  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.049285  Sterimol/B1: 2.13176  Sterimol/B2: 2.30315  Sterimol/B3: 4.84941
  Sterimol/B4: 10.2424  Sterimol/L: 18.2822 
 
 Surface and Volume Properties
  Accessible surface: 657.676  Positive charged surface: 462.225  Negative charged surface: 195.451  Volume: 370.875
  Hydrophobic surface: 495.102  Hydrophilic surface: 162.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.