MMsINC Database Search


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MMsINC code: MMs00002715

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

O1C=C(C(=O)c2c1cc(OC(C)C)cc2)c1ccccc1

InChI:

InChI=1/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8221 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -4.96408	SlogP: 4.09	Reactive groups: 1

Topological Properties
Globularity: 0.0325472	Sterimol/B1: 2.30645	Sterimol/B2: 2.38575	Sterimol/B3: 3.8627
Sterimol/B4: 5.93508	Sterimol/L: 17.1941

Surface and Volume Properties
Accessible surface: 531.774	Positive charged surface: 302.098	Negative charged surface: 229.677	Volume: 278.125
Hydrophobic surface: 454.835	Hydrophilic surface: 76.939

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.