MMsINC Database Search


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MMsINC code: MMs00525884

Type: Ionized
Formula: C₂₀H₁₁ClNO₂-

SMILES:

Clc1ccc(cc1)-c1nc2c(c3c(cc2)cccc3)c(c1)C(=O)[O-]

InChI:

InChI=1/C20H12ClNO2/c21-14-8-5-13(6-9-14)18-11-16(20(23)24)19-15-4-2-1-3-12(15)7-10-17(19)22-18/h1-11H,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9469 kcal/mol

Physical Properties
Molecular Weight: 332.766 g/mol	logS: -7.21062	SlogP: 4.0719	Reactive groups: 0

Topological Properties
Globularity: 0.0174055	Sterimol/B1: 2.61291	Sterimol/B2: 3.45016	Sterimol/B3: 4.50559
Sterimol/B4: 5.58699	Sterimol/L: 17.722

Surface and Volume Properties
Accessible surface: 544.474	Positive charged surface: 210.56	Negative charged surface: 314.088	Volume: 299.5
Hydrophobic surface: 450.369	Hydrophilic surface: 94.105

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:

MMs00525883
CHEMBLOCK-ZINC01438690