MMsINC Database Search


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MMsINC code: MMs00612733

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

o1c2c(cc(OCc3ccccc3)cc2)c(C(=O)C)c1C

InChI:

InChI=1/C18H16O3/c1-12(19)18-13(2)21-17-9-8-15(10-16(17)18)20-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3426 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -5.27415	SlogP: 4.78922	Reactive groups: 0

Topological Properties
Globularity: 0.0517256	Sterimol/B1: 3.51867	Sterimol/B2: 3.80629	Sterimol/B3: 4.31595
Sterimol/B4: 5.78146	Sterimol/L: 16.5375

Surface and Volume Properties
Accessible surface: 545.525	Positive charged surface: 299.488	Negative charged surface: 241.382	Volume: 279.625
Hydrophobic surface: 490.03	Hydrophilic surface: 55.495

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.