MMsINC Database Search


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MMsINC code: MMs02822581

Type: Neutral
Formula: C₂₁H₁₆O₄

SMILES:

Oc1ccc2c(cc(O)cc2)c1Cc1c2cc(O)ccc2ccc1O

InChI:

InChI=1/C21H16O4/c22-14-5-1-12-3-7-20(24)18(16(12)9-14)11-19-17-10-15(23)6-2-13(17)4-8-21(19)25/h1-10,22-25H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.147 kcal/mol

Physical Properties
Molecular Weight: 332.355 g/mol	logS: -5.49577	SlogP: 4.40617	Reactive groups: 0

Topological Properties
Globularity: 0.102362	Sterimol/B1: 2.41577	Sterimol/B2: 4.33781	Sterimol/B3: 4.45393
Sterimol/B4: 6.15581	Sterimol/L: 14.6342

Surface and Volume Properties
Accessible surface: 521.38	Positive charged surface: 297.205	Negative charged surface: 208.094	Volume: 306.125
Hydrophobic surface: 383.438	Hydrophilic surface: 137.942

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.