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PUBCHEM-ZINC01538312

 MMsINC code: MMs02813983
Type: Neutral
Formula: C29H30O5
SMILES:   Oc1c2c(cc(O)c1)C(c1c(C2=O)c(O)c2CCc3c(-c2c1)c(O)cc(c3)CCCCC)
(C)C
InChI:   InChI=1/C29H30O5/c1-4-5-6-7-15-10-16-8-9-18-19(24(16)22(31)11-15)14-21-26(27(18)33)28(34)25-20(29(21,2)3)12-17(30)13-23(25)32/h10-14,30-33H,4-9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.554 g/mol  logS: -9.00474  SlogP: 5.87751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338034  Sterimol/B1: 3.11599  Sterimol/B2: 3.34466  Sterimol/B3: 4.32492
  Sterimol/B4: 6.98975  Sterimol/L: 21.7661 
 
 Surface and Volume Properties
  Accessible surface: 739.093  Positive charged surface: 502.279  Negative charged surface: 227.565  Volume: 441.375
  Hydrophobic surface: 501.285  Hydrophilic surface: 237.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.