MMsINC Database Search


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MMsINC code: MMs03504919

Type: Neutral
Formula: C₂₀H₁₆O

SMILES:

OC1(c2c(ccc3c2cccc3)C(c2c1cccc2)=C)C

InChI:

InChI=1/C20H16O/c1-13-15-8-5-6-10-18(15)20(2,21)19-16(13)12-11-14-7-3-4-9-17(14)19/h3-12,21H,1H2,2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.233 kcal/mol

Physical Properties
Molecular Weight: 272.347 g/mol	logS: -6.04412	SlogP: 4.59929	Reactive groups: 0

Topological Properties
Globularity: 0.0654732	Sterimol/B1: 2.16491	Sterimol/B2: 2.68959	Sterimol/B3: 4.39705
Sterimol/B4: 6.75683	Sterimol/L: 14.1958

Surface and Volume Properties
Accessible surface: 478.129	Positive charged surface: 241.898	Negative charged surface: 226.228	Volume: 276.625
Hydrophobic surface: 404.472	Hydrophilic surface: 73.657

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.