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MMsINC code: MMs02983446

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

OC(=O)CCCC=C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H18O2/c19-18(20)14-8-7-13-17(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-13H,7-8,14H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0433 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -4.54355	SlogP: 4.19049	Reactive groups: 0

Topological Properties
Globularity: 0.132173	Sterimol/B1: 2.7402	Sterimol/B2: 3.65626	Sterimol/B3: 4.01306
Sterimol/B4: 8.25787	Sterimol/L: 15.3535

Surface and Volume Properties
Accessible surface: 536.281	Positive charged surface: 321.405	Negative charged surface: 214.877	Volume: 278.375
Hydrophobic surface: 430.19	Hydrophilic surface: 106.091

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02983447
PUBCHEM-ZINC03033121