MMsINC Database Search


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MMsINC code: MMs00854037

Type: Neutral
Formula: C₂₀H₁₆O₅

SMILES:

O1c2c(ccc(OC)c2)C(=CC1=O)c1oc2c(c1)cccc2OCC

InChI:

InChI=1/C20H16O5/c1-3-23-16-6-4-5-12-9-17(25-20(12)16)15-11-19(21)24-18-10-13(22-2)7-8-14(15)18/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0919 kcal/mol

Physical Properties
Molecular Weight: 336.343 g/mol	logS: -6.57471	SlogP: 4.00809	Reactive groups: 0

Topological Properties
Globularity: 0.118648	Sterimol/B1: 2.3621	Sterimol/B2: 2.48647	Sterimol/B3: 5.64675
Sterimol/B4: 8.73121	Sterimol/L: 14.2291

Surface and Volume Properties
Accessible surface: 590.704	Positive charged surface: 370.058	Negative charged surface: 214.78	Volume: 312.625
Hydrophobic surface: 476.759	Hydrophilic surface: 113.945

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.