MMsINC Database Search


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MMsINC code: MMs02333111

Type: Neutral
Formula: C₂₀H₂₀O₂

SMILES:

OCc1c(-c2ccccc2CO)c(c2c(cccc2)c1C)C

InChI:

InChI=1/C20H20O2/c1-13-16-8-5-6-9-17(16)14(2)20(19(13)12-22)18-10-4-3-7-15(18)11-21/h3-10,21-22H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9233 kcal/mol

Physical Properties
Molecular Weight: 292.378 g/mol	logS: -6.17902	SlogP: 4.64104	Reactive groups: 0

Topological Properties
Globularity: 0.20762	Sterimol/B1: 2.25042	Sterimol/B2: 4.15496	Sterimol/B3: 5.40921
Sterimol/B4: 7.50036	Sterimol/L: 14.2441

Surface and Volume Properties
Accessible surface: 510.429	Positive charged surface: 320.914	Negative charged surface: 180.112	Volume: 300.125
Hydrophobic surface: 410.104	Hydrophilic surface: 100.325

Pharmacophoric Properties
Hydrogen bond donors: 2	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.