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MMsINC code: MMs02672409

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)C#CC(O)=O

InChI:

InChI=1/C17H14O4/c1-20-16-11-13(8-10-17(18)19)7-9-15(16)21-12-14-5-3-2-4-6-14/h2-7,9,11H,12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0792 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -4.15118	SlogP: 2.97671	Reactive groups: 0

Topological Properties
Globularity: 0.0425951	Sterimol/B1: 2.43596	Sterimol/B2: 3.61485	Sterimol/B3: 3.6234
Sterimol/B4: 7.42245	Sterimol/L: 18.6253

Surface and Volume Properties
Accessible surface: 563.846	Positive charged surface: 322.743	Negative charged surface: 241.102	Volume: 275.25
Hydrophobic surface: 436.645	Hydrophilic surface: 127.201

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02672410
PUBCHEM-ZINC00393012