MMsINC Database Search


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MMsINC code: MMs03547546

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)=90.0632 kcal/mol

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

Topological Properties
Globularity: 0.0250547	Sterimol/B1: 3.05522	Sterimol/B2: 3.40783	Sterimol/B3: 4.10351
Sterimol/B4: 5.3395	Sterimol/L: 14.4339

Surface and Volume Properties
Accessible surface: 469.358	Positive charged surface: 250.459	Negative charged surface: 197.008	Volume: 254.625
Hydrophobic surface: 371.985	Hydrophilic surface: 97.373

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.