MMsINC Database Search


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MMsINC code: MMs02815909

Type: Neutral
Formula: C₁₇H₁₃ClO₃

SMILES:

Clc1cc(ccc1)C(=O)CC(=O)\C=C(/O)\c1ccccc1

InChI:

InChI=1/C17H13ClO3/c18-14-8-4-7-13(9-14)17(21)11-15(19)10-16(20)12-5-2-1-3-6-12/h1-10,20H,11H2/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1429 kcal/mol

Physical Properties
Molecular Weight: 300.741 g/mol	logS: -4.58515	SlogP: 4.081	Reactive groups: 1

Topological Properties
Globularity: 0.00289902	Sterimol/B1: 2.1755	Sterimol/B2: 2.57382	Sterimol/B3: 4.36437
Sterimol/B4: 5.0498	Sterimol/L: 17.4631

Surface and Volume Properties
Accessible surface: 536.386	Positive charged surface: 256.172	Negative charged surface: 280.214	Volume: 276.125
Hydrophobic surface: 453.323	Hydrophilic surface: 83.063

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

MMs02815912
PUBCHEM-ZINC01603917