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MMsINC code: MMs02428112

Type: Tautomer
Formula: C₁₇H₁₄O₄

SMILES:

O(C(=O)c1ccc(cc1)/C(/O)=C\C(=O)c1ccccc1)C

InChI:

InChI=1/C17H14O4/c1-21-17(20)14-9-7-13(8-10-14)16(19)11-15(18)12-5-3-2-4-6-12/h2-11,19H,1H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2047 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -4.01932	SlogP: 3.255	Reactive groups: 1

Topological Properties
Globularity: 0.040777	Sterimol/B1: 2.66149	Sterimol/B2: 3.66092	Sterimol/B3: 3.93964
Sterimol/B4: 6.79975	Sterimol/L: 16.5896

Surface and Volume Properties
Accessible surface: 522.802	Positive charged surface: 318.694	Negative charged surface: 204.107	Volume: 268.875
Hydrophobic surface: 421.086	Hydrophilic surface: 101.716

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

search links for this molecule:

Parent related molecule:

MMs02428110
NCID-ZINC05012705