MMsINC Database Search


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MMsINC code: MMs03452681

Type: Neutral
Formula: C₁₈H₁₄O₂

SMILES:

OC1C=Cc2c(c3c(c4c(cc3)cccc4)cc2)C1O

InChI:

InChI=1/C18H14O2/c19-16-10-7-12-6-8-14-13-4-2-1-3-11(13)5-9-15(14)17(12)18(16)20/h1-10,16,18-20H/t16-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2393 kcal/mol

Physical Properties
Molecular Weight: 262.308 g/mol	logS: -5.33734	SlogP: 3.5096	Reactive groups: 0

Topological Properties
Globularity: 0.0458809	Sterimol/B1: 3.56119	Sterimol/B2: 3.58257	Sterimol/B3: 4.19415
Sterimol/B4: 5.1572	Sterimol/L: 14.2116

Surface and Volume Properties
Accessible surface: 470.54	Positive charged surface: 253.286	Negative charged surface: 195.613	Volume: 255.75
Hydrophobic surface: 369.42	Hydrophilic surface: 101.12

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.