MMsINC Database Search


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MMsINC code: MMs02431585

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

o1c2c(cc(cc2)C(=O)CCC)c2c1cccc2

InChI:

InChI=1/C16H14O2/c1-2-5-14(17)11-8-9-16-13(10-11)12-6-3-4-7-15(12)18-16/h3-4,6-10H,2,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1897 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -5.70615	SlogP: 4.5688	Reactive groups: 0

Topological Properties
Globularity: 0.00921949	Sterimol/B1: 2.37454	Sterimol/B2: 2.37676	Sterimol/B3: 3.83827
Sterimol/B4: 4.87355	Sterimol/L: 16.5333

Surface and Volume Properties
Accessible surface: 476.38	Positive charged surface: 278.715	Negative charged surface: 186.03	Volume: 239.625
Hydrophobic surface: 408.577	Hydrophilic surface: 67.803

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.