MMsINC Database Search


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MMsINC code: MMs03459493

Type: Neutral
Formula: C₂₀H₁₈O₂

SMILES:

OC1c2c(C=CC1O)cc1c(ccc3c1cccc3)c2CC

InChI:

InChI=1/C20H18O2/c1-2-14-16-9-7-12-5-3-4-6-15(12)17(16)11-13-8-10-18(21)20(22)19(13)14/h3-11,18,20-22H,2H2,1H3/t18-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.885 kcal/mol

Physical Properties
Molecular Weight: 290.362 g/mol	logS: -6.32648	SlogP: 4.07197	Reactive groups: 0

Topological Properties
Globularity: 0.0628796	Sterimol/B1: 2.47321	Sterimol/B2: 2.75472	Sterimol/B3: 4.51846
Sterimol/B4: 7.97093	Sterimol/L: 14.2628

Surface and Volume Properties
Accessible surface: 502.071	Positive charged surface: 293.07	Negative charged surface: 187.953	Volume: 288.625
Hydrophobic surface: 384.945	Hydrophilic surface: 117.126

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.