MMsINC Database Search


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

MMsINC code: MMs00848774

Type: Ionized
Formula: C₁₄H₁₁ClNO₂-

SMILES:

Clc1c2CCCCc2nc2c1ccc(c2)C(=O)[O-]

InChI:

InChI=1/C14H12ClNO2/c15-13-9-3-1-2-4-11(9)16-12-7-8(14(17)18)5-6-10(12)13/h5-7H,1-4H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9439 kcal/mol

Physical Properties
Molecular Weight: 260.7 g/mol	logS: -4.02637	SlogP: 2.13044	Reactive groups: 0

Topological Properties
Globularity: 0.0253991	Sterimol/B1: 2.92355	Sterimol/B2: 2.92974	Sterimol/B3: 4.26139
Sterimol/B4: 5.18798	Sterimol/L: 14.1066

Surface and Volume Properties
Accessible surface: 441.871	Positive charged surface: 225.019	Negative charged surface: 211.317	Volume: 232.625
Hydrophobic surface: 337.536	Hydrophilic surface: 104.335

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:

MMs00848773
CHEMDIV-ZINC00269877