MMsINC Database Search


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MMsINC code: MMs00736297

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

o1cc(c2c1cc(cc2C)C)CC(Oc1ccc(cc1)C(OC)=O)=O

InChI:

InChI=1/C20H18O5/c1-12-8-13(2)19-15(11-24-17(19)9-12)10-18(21)25-16-6-4-14(5-7-16)20(22)23-3/h4-9,11H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8859 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -6.33531	SlogP: 3.98431	Reactive groups: 0

Topological Properties
Globularity: 0.0724348	Sterimol/B1: 2.29742	Sterimol/B2: 3.0776	Sterimol/B3: 5.04081
Sterimol/B4: 7.30071	Sterimol/L: 18.6016

Surface and Volume Properties
Accessible surface: 599.041	Positive charged surface: 370.796	Negative charged surface: 225.088	Volume: 321.875
Hydrophobic surface: 517.478	Hydrophilic surface: 81.563

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.