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AURORAFEINCHEMIE-ZINC06744583

 MMsINC code: MMs00480885
Type: Neutral
Formula: C23H32O5
SMILES:   O(C(=O)c1cc(OC)c(O)cc1)C1C\C(=C/CCC(O)(\C=C\C1C(C)C)C)\C
InChI:   InChI=1/C23H32O5/c1-15(2)18-10-12-23(4,26)11-6-7-16(3)13-20(18)28-22(25)17-8-9-19(24)21(14-17)27-5/h7-10,12,14-15,18,20,24,26H,6,11,13H2,1-5H3/b12-10+,16-7+/t18-,20+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.504 g/mol  logS: -4.15033  SlogP: 4.6358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989947  Sterimol/B1: 2.42999  Sterimol/B2: 3.71949  Sterimol/B3: 4.21414
  Sterimol/B4: 8.48844  Sterimol/L: 17.0399 
 
 Surface and Volume Properties
  Accessible surface: 647.478  Positive charged surface: 443.399  Negative charged surface: 204.079  Volume: 392.125
  Hydrophobic surface: 466.807  Hydrophilic surface: 180.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.