MMsINC Database Search


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

MMsINC code: MMs03423593

Type: Neutral
Formula: C₁₉H₁₂Cl₂O₅

SMILES:

Clc1ccc(Cl)cc1-c1oc(cc1)\C=C/C(=O)C=1C(OC(=CC=1O)C)=O

InChI:

InChI=1/C19H12Cl2O5/c1-10-8-16(23)18(19(24)25-10)15(22)6-3-12-4-7-17(26-12)13-9-11(20)2-5-14(13)21/h2-9,23H,1H3/b6-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.523 kcal/mol

Physical Properties
Molecular Weight: 391.206 g/mol	logS: -7.45638	SlogP: 5.1084	Reactive groups: 1

Topological Properties
Globularity: 0.0783696	Sterimol/B1: 3.19843	Sterimol/B2: 4.58706	Sterimol/B3: 4.59414
Sterimol/B4: 7.51803	Sterimol/L: 14.8618

Surface and Volume Properties
Accessible surface: 589.981	Positive charged surface: 268.909	Negative charged surface: 321.072	Volume: 325.125
Hydrophobic surface: 496.76	Hydrophilic surface: 93.221

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.