MMsINC Database Search


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MMsINC code: MMs01668991

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

O(C(=O)Cc1ccc(OC)cc1)c1cc2cc(OC)ccc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.782 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -5.53905	SlogP: 4.00507	Reactive groups: 0

Topological Properties
Globularity: 0.0763299	Sterimol/B1: 2.14448	Sterimol/B2: 4.12676	Sterimol/B3: 4.84781
Sterimol/B4: 6.3529	Sterimol/L: 19.1683

Surface and Volume Properties
Accessible surface: 599.09	Positive charged surface: 399.339	Negative charged surface: 189.626	Volume: 313.625
Hydrophobic surface: 550.285	Hydrophilic surface: 48.805

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.