MMsINC Database Search


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MMsINC code: MMs01743769

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

o1c2c(cc1CC(=O)c1cc(CC)c(O)cc1O)cccc2

InChI:

InChI=1/C18H16O4/c1-2-11-8-14(17(21)10-15(11)19)16(20)9-13-7-12-5-3-4-6-18(12)22-13/h3-8,10,19,21H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.404 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -5.0692	SlogP: 3.83174	Reactive groups: 0

Topological Properties
Globularity: 0.0523042	Sterimol/B1: 2.33386	Sterimol/B2: 3.36236	Sterimol/B3: 4.34941
Sterimol/B4: 6.94938	Sterimol/L: 16.3929

Surface and Volume Properties
Accessible surface: 539.272	Positive charged surface: 326.961	Negative charged surface: 207.172	Volume: 281.5
Hydrophobic surface: 401.19	Hydrophilic surface: 138.082

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.