MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03245239

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2755 kcal/mol

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

Topological Properties
Globularity: 0.0707948	Sterimol/B1: 2.20212	Sterimol/B2: 3.55324	Sterimol/B3: 4.7606
Sterimol/B4: 5.04835	Sterimol/L: 17.0588

Surface and Volume Properties
Accessible surface: 539.029	Positive charged surface: 192.911	Negative charged surface: 346.118	Volume: 277.5
Hydrophobic surface: 440.294	Hydrophilic surface: 98.735

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:

MMs03245238
PUBCHEM-ZINC05344490