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MMsINC code: MMs03024920

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

OC(=O)C(CC(=O)c1ccc(cc1)-c1ccccc1)=C

InChI:

InChI=1/C17H14O3/c1-12(17(19)20)11-16(18)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10H,1,11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.751 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -4.49975	SlogP: 3.5672	Reactive groups: 0

Topological Properties
Globularity: 0.0465181	Sterimol/B1: 2.38262	Sterimol/B2: 3.55276	Sterimol/B3: 4.28027
Sterimol/B4: 5.66771	Sterimol/L: 16.9631

Surface and Volume Properties
Accessible surface: 513.634	Positive charged surface: 251.182	Negative charged surface: 249.718	Volume: 262.375
Hydrophobic surface: 364.129	Hydrophilic surface: 149.505

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

MMs03024921
PUBCHEM-ZINC03623084