MMsINC Database Search


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MMsINC code: MMs03540982

Type: Neutral
Formula: C₂₀H₁₆O₂

SMILES:

OC1CCc2c(c3c4c5c2cccc5ccc4ccc3)C1O

InChI:

InChI=1/C20H16O2/c21-16-10-9-14-13-5-1-3-11-7-8-12-4-2-6-15(18(12)17(11)13)19(14)20(16)22/h1-8,16,20-22H,9-10H2/t16-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3052 kcal/mol

Physical Properties
Molecular Weight: 288.346 g/mol	logS: -6.42414	SlogP: 4.01997	Reactive groups: 0

Topological Properties
Globularity: 0.0345092	Sterimol/B1: 2.55781	Sterimol/B2: 3.02387	Sterimol/B3: 3.05332
Sterimol/B4: 9.44864	Sterimol/L: 13.2756

Surface and Volume Properties
Accessible surface: 481.738	Positive charged surface: 270.361	Negative charged surface: 178.414	Volume: 278
Hydrophobic surface: 400.292	Hydrophilic surface: 81.446

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.