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MMsINC code: MMs02276667

Type: Neutral
Formula: C₂₁H₂₀O

SMILES:

O=C/1/C(/CCCC\C\1=C/c1ccccc1)=C\c1ccccc1

InChI:

InChI=1/C21H20O/c22-21-19(15-17-9-3-1-4-10-17)13-7-8-14-20(21)16-18-11-5-2-6-12-18/h1-6,9-12,15-16H,7-8,13-14H2/b19-15-,20-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.815 kcal/mol

Physical Properties
Molecular Weight: 288.39 g/mol	logS: -5.43163	SlogP: 5.2967	Reactive groups: 1

Topological Properties
Globularity: 0.153582	Sterimol/B1: 3.08479	Sterimol/B2: 3.48349	Sterimol/B3: 4.64435
Sterimol/B4: 6.42928	Sterimol/L: 12.6479

Surface and Volume Properties
Accessible surface: 496.211	Positive charged surface: 314.809	Negative charged surface: 181.403	Volume: 299.25
Hydrophobic surface: 482.929	Hydrophilic surface: 13.282

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

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

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Ions/Tautomers related molecules

MMs02276668
NCID-ZINC01631883