MMsINC Database Search


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MMsINC code: MMs00835279

Type: Ionized
Formula: C₁₇H₁₃ClNO₂-

SMILES:

Clc1cc(ccc1)Cn1cc(c2c1cccc2)CC(=O)[O-]

InChI:

InChI=1/C17H14ClNO2/c18-14-5-3-4-12(8-14)10-19-11-13(9-17(20)21)15-6-1-2-7-16(15)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)=55.7514 kcal/mol

Physical Properties
Molecular Weight: 298.749 g/mol	logS: -4.3623	SlogP: 2.90177	Reactive groups: 0

Topological Properties
Globularity: 0.140048	Sterimol/B1: 3.16735	Sterimol/B2: 4.12032	Sterimol/B3: 4.41277
Sterimol/B4: 7.61194	Sterimol/L: 13.5563

Surface and Volume Properties
Accessible surface: 519.44	Positive charged surface: 233.48	Negative charged surface: 281.302	Volume: 278.25
Hydrophobic surface: 418.522	Hydrophilic surface: 100.918

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00835278
CHEMDIV-ZINC00170003