MMsINC Database Search


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MMsINC code: MMs03245248

Type: Ionized
Formula: C₁₆H₁₁Cl₂O₃-

SMILES:

Clc1ccc(cc1)C(CC(=O)c1ccc(Cl)cc1)C(=O)[O-]

InChI:

InChI=1/C16H12Cl2O3/c17-12-5-1-10(2-6-12)14(16(20)21)9-15(19)11-3-7-13(18)8-4-11/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)=57.2748 kcal/mol

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

Topological Properties
Globularity: 0.0708744	Sterimol/B1: 2.20126	Sterimol/B2: 3.55513	Sterimol/B3: 4.76082
Sterimol/B4: 5.0477	Sterimol/L: 17.0594

Surface and Volume Properties
Accessible surface: 535.381	Positive charged surface: 193.108	Negative charged surface: 342.273	Volume: 277.875
Hydrophobic surface: 436.232	Hydrophilic surface: 99.149

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

search links for this molecule:

Parent related molecule:

MMs03245247
PUBCHEM-ZINC05344495