MMsINC Database Search


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MMsINC code: MMs02104180

Type: Ionized
Formula: C₁₆H₁₁Cl₂O₃-

SMILES:

Clc1cc(ccc1)C(CC(=O)c1ccc(Cl)cc1)C(=O)[O-]

InChI:

InChI=1/C16H12Cl2O3/c17-12-6-4-10(5-7-12)15(19)9-14(16(20)21)11-2-1-3-13(18)8-11/h1-8,14H,9H2,(H,20,21)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7267 kcal/mol

Physical Properties
Molecular Weight: 322.167 g/mol	logS: -5.00051	SlogP: 3.0999	Reactive groups: 0

Topological Properties
Globularity: 0.0729738	Sterimol/B1: 2.12096	Sterimol/B2: 4.06979	Sterimol/B3: 4.87725
Sterimol/B4: 5.19585	Sterimol/L: 15.9693

Surface and Volume Properties
Accessible surface: 534.492	Positive charged surface: 191.522	Negative charged surface: 342.97	Volume: 280
Hydrophobic surface: 435.004	Hydrophilic surface: 99.488

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs02104179
KEYORGANICS-ZINC01397582