MMsINC Database Search


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MMsINC code: MMs00611989

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

O1c2c(ccc(O)c2C)C(=O)C(c2ccccc2C)=C1C

InChI:

InChI=1/C18H16O3/c1-10-6-4-5-7-13(10)16-12(3)21-18-11(2)15(19)9-8-14(18)17(16)20/h4-9,19H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.13 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -4.83788	SlogP: 4.01534	Reactive groups: 1

Topological Properties
Globularity: 0.121971	Sterimol/B1: 2.22116	Sterimol/B2: 4.39678	Sterimol/B3: 5.01613
Sterimol/B4: 6.29437	Sterimol/L: 14.9238

Surface and Volume Properties
Accessible surface: 508.223	Positive charged surface: 299.319	Negative charged surface: 208.904	Volume: 274.625
Hydrophobic surface: 435.721	Hydrophilic surface: 72.502

Pharmacophoric Properties
Hydrogen bond donors: 1	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.