MMsINC Database Search


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MMsINC code: MMs03521851

Type: Neutral
Formula: C₂₀H₁₈O₂

SMILES:

OC1C=Cc2c(ccc3c2c(C)c(c2c3cccc2)C)C1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.749 kcal/mol

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

Topological Properties
Globularity: 0.0410891	Sterimol/B1: 2.26073	Sterimol/B2: 2.9749	Sterimol/B3: 3.15887
Sterimol/B4: 7.39387	Sterimol/L: 14.1871

Surface and Volume Properties
Accessible surface: 497.796	Positive charged surface: 294.343	Negative charged surface: 182.481	Volume: 287.25
Hydrophobic surface: 404.475	Hydrophilic surface: 93.321

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.