MMsINC Database Search


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MMsINC code: MMs01001177

Type: Ionized
Formula: C₁₇H₁₃ClNO₃-

SMILES:

Clc1ccccc1OCCn1cc(c2c1cccc2)C(=O)[O-]

InChI:

InChI=1/C17H14ClNO3/c18-14-6-2-4-8-16(14)22-10-9-19-11-13(17(20)21)12-5-1-3-7-15(12)19/h1-8,11H,9-10H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6495 kcal/mol

Physical Properties
Molecular Weight: 314.748 g/mol	logS: -4.37765	SlogP: 3.0036	Reactive groups: 0

Topological Properties
Globularity: 0.0947955	Sterimol/B1: 2.89299	Sterimol/B2: 4.06206	Sterimol/B3: 4.99832
Sterimol/B4: 7.70047	Sterimol/L: 15.4669

Surface and Volume Properties
Accessible surface: 537.73	Positive charged surface: 249.656	Negative charged surface: 282.471	Volume: 288.125
Hydrophobic surface: 434.389	Hydrophilic surface: 103.341

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:

MMs01001176
CHEMDIV-ZINC06721553