MMsINC Database Search


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MMsINC code: MMs02185676

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

O(\C=C\C(=O)CCc1ccccc1)C(=O)c1ccccc1

InChI:

InChI=1/C18H16O3/c19-17(12-11-15-7-3-1-4-8-15)13-14-21-18(20)16-9-5-2-6-10-16/h1-10,13-14H,11-12H2/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.082 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -3.99029	SlogP: 3.55897	Reactive groups: 1

Topological Properties
Globularity: 0.0271818	Sterimol/B1: 3.3741	Sterimol/B2: 3.61712	Sterimol/B3: 3.61923
Sterimol/B4: 4.84265	Sterimol/L: 19.5039

Surface and Volume Properties
Accessible surface: 573.342	Positive charged surface: 302.716	Negative charged surface: 270.626	Volume: 283.125
Hydrophobic surface: 500.954	Hydrophilic surface: 72.388

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.