MMsINC Database Search


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MMsINC code: MMs00572146

Type: Ionized
Formula: C₁₇H₁₁ClNO₃-

SMILES:

Clc1ccccc1Cn1cc(c2c1cccc2)C(=O)C(=O)[O-]

InChI:

InChI=1/C17H12ClNO3/c18-14-7-3-1-5-11(14)9-19-10-13(16(20)17(21)22)12-6-2-4-8-15(12)19/h1-8,10H,9H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9953 kcal/mol

Physical Properties
Molecular Weight: 312.732 g/mol	logS: -4.63218	SlogP: 2.542	Reactive groups: 0

Topological Properties
Globularity: 0.120969	Sterimol/B1: 2.43147	Sterimol/B2: 4.51666	Sterimol/B3: 4.73547
Sterimol/B4: 7.2253	Sterimol/L: 12.4622

Surface and Volume Properties
Accessible surface: 508.669	Positive charged surface: 207.795	Negative charged surface: 295.334	Volume: 281.125
Hydrophobic surface: 367.386	Hydrophilic surface: 141.283

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:

MMs00572145
CHEMBLOCK-ZINC04710148