MMsINC Database Search


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MMsINC code: MMs00838434

Type: Neutral
Formula: C₁₉H₁₈O₂

SMILES:

o1c2c(cccc2)c(-c2ccc(cc2)C)c1CCC(=O)C

InChI:

InChI=1/C19H18O2/c1-13-7-10-15(11-8-13)19-16-5-3-4-6-17(16)21-18(19)12-9-14(2)20/h3-8,10-11H,9,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2501 kcal/mol

Physical Properties
Molecular Weight: 278.351 g/mol	logS: -6.13909	SlogP: 4.92979	Reactive groups: 1

Topological Properties
Globularity: 0.132405	Sterimol/B1: 2.17434	Sterimol/B2: 3.46686	Sterimol/B3: 3.88924
Sterimol/B4: 10.3545	Sterimol/L: 13.4476

Surface and Volume Properties
Accessible surface: 547.028	Positive charged surface: 325.089	Negative charged surface: 217.643	Volume: 288.75
Hydrophobic surface: 500.387	Hydrophilic surface: 46.641

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.