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IBS-ZINC04085337

MMsINC code: MMs01879555

Type: Neutral
Formula: C20H22O4
SMILES:   o1c2c(c(C)c1C(OC)=O)C(=O)CC(C2)c1ccc(cc1)C(C)C
InChI:   InChI=1/C20H22O4/c1-11(2)13-5-7-14(8-6-13)15-9-16(21)18-12(3)19(20(22)23-4)24-17(18)10-15/h5-8,11,15H,9-10H2,1-4H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.9444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.392 g/mol  logS: -5.41056  SlogP: 4.41069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422562  Sterimol/B1: 2.92056  Sterimol/B2: 2.98421  Sterimol/B3: 4.3049
  Sterimol/B4: 7.3887  Sterimol/L: 18.2866 
 
 Surface and Volume Properties
  Accessible surface: 596.309  Positive charged surface: 403.255  Negative charged surface: 193.054  Volume: 323.25
  Hydrophobic surface: 471.281  Hydrophilic surface: 125.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.