MMsINC Database Search


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MMsINC code: MMs02823572

Type: Neutral
Formula: C₂₀H₁₈O₂

SMILES:

OC1c2c(C=CC1O)c(c1c(ccc3c1cccc3)c2C)C

InChI:

InChI=1/C20H18O2/c1-11-15-9-10-17(21)20(22)19(15)12(2)14-8-7-13-5-3-4-6-16(13)18(11)14/h3-10,17,20-22H,1-2H3/t17-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.784 kcal/mol

Physical Properties
Molecular Weight: 290.362 g/mol	logS: -6.28518	SlogP: 4.12644	Reactive groups: 0

Topological Properties
Globularity: 0.0613766	Sterimol/B1: 2.10399	Sterimol/B2: 3.17487	Sterimol/B3: 4.01892
Sterimol/B4: 7.4306	Sterimol/L: 14.3454

Surface and Volume Properties
Accessible surface: 497.298	Positive charged surface: 294.796	Negative charged surface: 185.528	Volume: 285.5
Hydrophobic surface: 399.063	Hydrophilic surface: 98.235

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.