MMsINC Database Search


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MMsINC code: MMs02823683

Type: Neutral
Formula: C₁₈H₁₄O₂

SMILES:

OC1C=Cc2c(ccc3c2ccc2c3cccc2)C1O

InChI:

InChI=1/C18H14O2/c19-17-10-9-15-14-6-5-11-3-1-2-4-12(11)13(14)7-8-16(15)18(17)20/h1-10,17-20H/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7526 kcal/mol

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

Topological Properties
Globularity: 0.0432028	Sterimol/B1: 3.5098	Sterimol/B2: 3.60395	Sterimol/B3: 4.47585
Sterimol/B4: 4.5056	Sterimol/L: 14.2463

Surface and Volume Properties
Accessible surface: 470.365	Positive charged surface: 254.344	Negative charged surface: 193.878	Volume: 255
Hydrophobic surface: 368.028	Hydrophilic surface: 102.337

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.