MMsINC Database Search


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

CHEMDIV-ZINC04915125

MMsINC code: MMs00966085

Type: Ionized
Formula: C₂₂H₁₆ClN₂O₃-

SMILES:

Clc1ccccc1CN1C(Nc2ccc(cc2)C(=O)[O-])c2c(cccc2)C1=O

InChI:

InChI=1/C22H17ClN2O3/c23-19-8-4-1-5-15(19)13-25-20(17-6-2-3-7-18(17)21(25)26)24-16-11-9-14(10-12-16)22(27)28/h1-12,20,24H,13H2,(H,27,28)/p-1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8987 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 391.834 g/mol	logS: -5.75099	SlogP: 3.8321	Reactive groups: 0

Topological Properties
Globularity: 0.175846	Sterimol/B1: 3.3766	Sterimol/B2: 3.47569	Sterimol/B3: 4.05967
Sterimol/B4: 7.76365	Sterimol/L: 15.0682

Surface and Volume Properties
Accessible surface: 598.974	Positive charged surface: 284.322	Negative charged surface: 314.652	Volume: 358
Hydrophobic surface: 461.968	Hydrophilic surface: 137.006

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00966084
CHEMDIV-ZINC04915125