MMsINC Database Search


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MMsINC code: MMs02435793

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

O(C(=O)c1cccc(C)c1C(=O)c1ccccc1)C

InChI:

InChI=1/C16H14O3/c1-11-7-6-10-13(16(18)19-2)14(11)15(17)12-8-4-3-5-9-12/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8353 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -4.31334	SlogP: 3.01262	Reactive groups: 0

Topological Properties
Globularity: 0.200341	Sterimol/B1: 2.35053	Sterimol/B2: 3.37514	Sterimol/B3: 5.04338
Sterimol/B4: 8.52852	Sterimol/L: 11.3795

Surface and Volume Properties
Accessible surface: 479.525	Positive charged surface: 296.798	Negative charged surface: 182.727	Volume: 250.625
Hydrophobic surface: 430.65	Hydrophilic surface: 48.875

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.