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MMsINC code: MMs00458147

Type: Neutral
Formula: C₁₆H₁₂O₃

SMILES:

O=C(C(=O)CC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H12O3/c17-14(12-7-3-1-4-8-12)11-15(18)16(19)13-9-5-2-6-10-13/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1147 kcal/mol

Physical Properties
Molecular Weight: 252.269 g/mol	logS: -4.00231	SlogP: 2.7114	Reactive groups: 1

Topological Properties
Globularity: 0.00341361	Sterimol/B1: 2.2364	Sterimol/B2: 2.51345	Sterimol/B3: 3.67401
Sterimol/B4: 4.22071	Sterimol/L: 16.7033

Surface and Volume Properties
Accessible surface: 482.428	Positive charged surface: 249.251	Negative charged surface: 233.177	Volume: 244.5
Hydrophobic surface: 394.174	Hydrophilic surface: 88.254

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00458148
AURORAFEINCHEMIE-ZINC03944979