MMsINC Database Search


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MMsINC code: MMs00099857

Type: Neutral
Formula: C₁₈H₁₄O₃

SMILES:

O1C(OC(C#C)C)(c2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C18H14O3/c1-3-13(2)20-18(14-9-5-4-6-10-14)16-12-8-7-11-15(16)17(19)21-18/h1,4-13H,2H3/t13-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7479 kcal/mol

Physical Properties
Molecular Weight: 278.307 g/mol	logS: -5.10137	SlogP: 3.40791	Reactive groups: 0

Topological Properties
Globularity: 0.357159	Sterimol/B1: 2.35462	Sterimol/B2: 3.59995	Sterimol/B3: 5.31103
Sterimol/B4: 8.6471	Sterimol/L: 12.5583

Surface and Volume Properties
Accessible surface: 507.545	Positive charged surface: 247.388	Negative charged surface: 260.157	Volume: 274.25
Hydrophobic surface: 429.904	Hydrophilic surface: 77.641

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.