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MMsINC code: MMs01874959

Type: Neutral
Formula: C₁₆H₁₂O₃

SMILES:

OC(=O)c1ccccc1C(=O)\C=C\c1ccccc1

InChI:

InChI=1/C16H12O3/c17-15(11-10-12-6-2-1-3-7-12)13-8-4-5-9-14(13)16(18)19/h1-11H,(H,18,19)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2968 kcal/mol

Physical Properties
Molecular Weight: 252.269 g/mol	logS: -3.93291	SlogP: 3.2809	Reactive groups: 1

Topological Properties
Globularity: 0.110369	Sterimol/B1: 3.07281	Sterimol/B2: 4.59787	Sterimol/B3: 4.6091
Sterimol/B4: 4.80648	Sterimol/L: 14.6953

Surface and Volume Properties
Accessible surface: 485.521	Positive charged surface: 251.729	Negative charged surface: 233.792	Volume: 244.125
Hydrophobic surface: 376.663	Hydrophilic surface: 108.858

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

MMs01874960
IBS-ZINC04026424