MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03070269

Type: Ionized
Formula: C₁₇H₁₃ClNO₂-

SMILES:

Clc1cc(ccc1)-c1[nH]c2c(cc(cc2)C)c1CC(=O)[O-]

InChI:

InChI=1/C17H14ClNO2/c1-10-5-6-15-13(7-10)14(9-16(20)21)17(19-15)11-3-2-4-12(18)8-11/h2-8,19H,9H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.933 kcal/mol

Physical Properties
Molecular Weight: 298.749 g/mol	logS: -5.56949	SlogP: 3.08909	Reactive groups: 0

Topological Properties
Globularity: 0.0498462	Sterimol/B1: 3.12402	Sterimol/B2: 3.34286	Sterimol/B3: 4.83138
Sterimol/B4: 5.24478	Sterimol/L: 15.0695

Surface and Volume Properties
Accessible surface: 513.975	Positive charged surface: 234.324	Negative charged surface: 275.242	Volume: 277.75
Hydrophobic surface: 420.015	Hydrophilic surface: 93.96

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03070268
PUBCHEM-ZINC03752520