MMsINC Database Search


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MMsINC code: MMs03905464

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

O1c2c(CC1C)cc(cc2)C(=O)\C=C/c1ccc(O)cc1

InChI:

InChI=1/C18H16O3/c1-12-10-15-11-14(5-9-18(15)21-12)17(20)8-4-13-2-6-16(19)7-3-13/h2-9,11-12,19H,10H2,1H3/b8-4-/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.651 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -4.16302	SlogP: 3.61167	Reactive groups: 1

Topological Properties
Globularity: 0.0467949	Sterimol/B1: 2.09704	Sterimol/B2: 3.36479	Sterimol/B3: 4.62181
Sterimol/B4: 5.75001	Sterimol/L: 15.4179

Surface and Volume Properties
Accessible surface: 526.537	Positive charged surface: 320.691	Negative charged surface: 205.846	Volume: 275.375
Hydrophobic surface: 422.213	Hydrophilic surface: 104.324

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.