MMsINC Database Search


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MMsINC code: MMs00785400

Type: Ionized
Formula: C₂₀H₁₂ClN₂O₂-

SMILES:

Clc1ccc(cc1)/C(=C\c1n(ccc1)-c1ccc(cc1)C(=O)[O-])/C#N

InChI:

InChI=1/C20H13ClN2O2/c21-17-7-3-14(4-8-17)16(13-22)12-19-2-1-11-23(19)18-9-5-15(6-10-18)20(24)25/h1-12H,(H,24,25)/p-1/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4537 kcal/mol

Physical Properties
Molecular Weight: 347.781 g/mol	logS: -5.29727	SlogP: 3.55838	Reactive groups: 0

Topological Properties
Globularity: 0.118108	Sterimol/B1: 2.47596	Sterimol/B2: 4.15389	Sterimol/B3: 4.83718
Sterimol/B4: 8.51523	Sterimol/L: 16.7753

Surface and Volume Properties
Accessible surface: 575.7	Positive charged surface: 223.026	Negative charged surface: 352.674	Volume: 322.875
Hydrophobic surface: 398.805	Hydrophilic surface: 176.895

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00785399
CHEMBRIDGE-ZINC04755999