MMsINC Database Search


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MMsINC code: MMs00612926

Type: Neutral
Formula: C₁₉H₁₈O₂

SMILES:

o1c2c(cc(cc2)C)c(-c2ccccc2)c1CCC(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6122 kcal/mol

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

Topological Properties
Globularity: 0.109298	Sterimol/B1: 2.98343	Sterimol/B2: 4.39681	Sterimol/B3: 5.247
Sterimol/B4: 6.29271	Sterimol/L: 15.1872

Surface and Volume Properties
Accessible surface: 548.249	Positive charged surface: 326.994	Negative charged surface: 216.757	Volume: 286.625
Hydrophobic surface: 499.814	Hydrophilic surface: 48.435

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.