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ENAMINE-ZINC01642462

 MMsINC code: MMs01243122
Type: Neutral
Formula: C23H24O5
SMILES:   O(C)c1cc(ccc1O)\C=C/1\CC(C\C(=C/c2cc(OC)c(O)cc2)\C\1=O)C
InChI:   InChI=1/C23H24O5/c1-14-8-17(10-15-4-6-19(24)21(12-15)27-2)23(26)18(9-14)11-16-5-7-20(25)22(13-16)28-3/h4-7,10-14,24-25H,8-9H2,1-3H3/b17-10-,18-11+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.664 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: 0.0483306  Sterimol/B1: 2.09882  Sterimol/B2: 2.51035  Sterimol/B3: 4.51135
  Sterimol/B4: 9.86536  Sterimol/L: 18.6046 
 
 Surface and Volume Properties
  Accessible surface: 657.298  Positive charged surface: 460.878  Negative charged surface: 196.42  Volume: 369.5
  Hydrophobic surface: 495.336  Hydrophilic surface: 161.962
 
 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.