MMsINC Database Search


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MMsINC code: MMs03194811

Type: Tautomer
Formula: C₁₇H₁₃ClO₃

SMILES:

Clc1ccc(cc1)C(=O)C/C(/O)=C\C(=O)c1ccccc1

InChI:

InChI=1/C17H13ClO3/c18-14-8-6-13(7-9-14)17(21)11-15(19)10-16(20)12-4-2-1-3-5-12/h1-10,19H,11H2/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5839 kcal/mol

Physical Properties
Molecular Weight: 300.741 g/mol	logS: -4.58515	SlogP: 4.2376	Reactive groups: 1

Topological Properties
Globularity: 0.0689666	Sterimol/B1: 3.31346	Sterimol/B2: 3.67128	Sterimol/B3: 3.89131
Sterimol/B4: 6.98772	Sterimol/L: 16.3364

Surface and Volume Properties
Accessible surface: 526.91	Positive charged surface: 241.099	Negative charged surface: 285.811	Volume: 274
Hydrophobic surface: 444.556	Hydrophilic surface: 82.354

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:

MMs03194806
PUBCHEM-ZINC05060021