MMsINC Database Search


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MMsINC code: MMs03376641

Type: Neutral
Formula: C₂₂H₁₆O

SMILES:

OC(C)c1c2c3c4c(cc2)cccc4ccc3c2c1cccc2

InChI:

InChI=1/C22H16O/c1-13(23)20-17-8-3-2-7-16(17)18-11-9-14-5-4-6-15-10-12-19(20)22(18)21(14)15/h2-13,23H,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.929 kcal/mol

Physical Properties
Molecular Weight: 296.369 g/mol	logS: -8.44613	SlogP: 5.886	Reactive groups: 0

Topological Properties
Globularity: 0.0396599	Sterimol/B1: 2.22633	Sterimol/B2: 2.55244	Sterimol/B3: 4.53302
Sterimol/B4: 7.73421	Sterimol/L: 14.0683

Surface and Volume Properties
Accessible surface: 503.601	Positive charged surface: 255.449	Negative charged surface: 205.621	Volume: 298.375
Hydrophobic surface: 442.381	Hydrophilic surface: 61.22

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.