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MMsINC code: MMs02428111

Type: Tautomer
Formula: C₁₇H₁₄O₄

SMILES:

O(C(=O)c1ccc(cc1)C(=O)CC(=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/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0801 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -4.05269	SlogP: 2.9289	Reactive groups: 0

Topological Properties
Globularity: 0.00436283	Sterimol/B1: 2.37507	Sterimol/B2: 2.37713	Sterimol/B3: 2.96426
Sterimol/B4: 6.19014	Sterimol/L: 17.7794

Surface and Volume Properties
Accessible surface: 528.142	Positive charged surface: 312.588	Negative charged surface: 215.554	Volume: 274.125
Hydrophobic surface: 428.795	Hydrophilic surface: 99.347

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

search links for this molecule:

Parent related molecule:

MMs02428110
NCID-ZINC05012705