MMsINC Database Search


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

MMsINC code: MMs02110994

Type: Neutral
Formula: C₂₂H₁₃Cl₂NO₃

SMILES:

Clc1ccccc1Oc1c(nc2c(cccc2)c1C(O)=O)-c1ccc(Cl)cc1

InChI:

InChI=1/C22H13Cl2NO3/c23-14-11-9-13(10-12-14)20-21(28-18-8-4-2-6-16(18)24)19(22(26)27)15-5-1-3-7-17(15)25-20/h1-12H,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.363 kcal/mol

Physical Properties
Molecular Weight: 410.256 g/mol	logS: -7.58929	SlogP: 6.6991	Reactive groups: 0

Topological Properties
Globularity: 0.182065	Sterimol/B1: 4.41694	Sterimol/B2: 4.45466	Sterimol/B3: 5.01587
Sterimol/B4: 5.8989	Sterimol/L: 14.5878

Surface and Volume Properties
Accessible surface: 615.673	Positive charged surface: 260.074	Negative charged surface: 348.974	Volume: 352.75
Hydrophobic surface: 525.134	Hydrophilic surface: 90.539

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

MMs02110995
KEYORGANICS-ZINC02576536