MMsINC Database Search


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MMsINC code: MMs01416188

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

O(C)c1cccc(OC)c1C(OCc1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C20H18O4/c1-22-17-11-6-12-18(23-2)19(17)20(21)24-13-15-9-5-8-14-7-3-4-10-16(14)15/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.971 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -5.51315	SlogP: 4.4804	Reactive groups: 0

Topological Properties
Globularity: 0.119897	Sterimol/B1: 2.35216	Sterimol/B2: 4.1318	Sterimol/B3: 5.236
Sterimol/B4: 9.52416	Sterimol/L: 16.4366

Surface and Volume Properties
Accessible surface: 598.876	Positive charged surface: 383.484	Negative charged surface: 205.095	Volume: 313.125
Hydrophobic surface: 557.56	Hydrophilic surface: 41.316

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.