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MMsINC code: MMs02181532

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

OC(=O)c1ccccc1CC(=O)c1ccccc1C

InChI:

InChI=1/C16H14O3/c1-11-6-2-4-8-13(11)15(17)10-12-7-3-5-9-14(12)16(18)19/h2-9H,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6414 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -3.96248	SlogP: 3.11859	Reactive groups: 0

Topological Properties
Globularity: 0.186972	Sterimol/B1: 2.16276	Sterimol/B2: 4.12553	Sterimol/B3: 5.33458
Sterimol/B4: 6.51867	Sterimol/L: 14.1893

Surface and Volume Properties
Accessible surface: 470.917	Positive charged surface: 273.516	Negative charged surface: 197.401	Volume: 246.25
Hydrophobic surface: 384.562	Hydrophilic surface: 86.355

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02181533
MDPI-ZINC03848039