MMsINC Database Search


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MMsINC code: MMs02820296

Type: Ionized
Formula: C₁₄H₁₅ClNO₂-

SMILES:

Clc1n(c2c(cccc2)c1C(=O)[O-])CCCCC

InChI:

InChI=1/C14H16ClNO2/c1-2-3-6-9-16-11-8-5-4-7-10(11)12(13(16)15)14(17)18/h4-5,7-8H,2-3,6,9H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1403 kcal/mol

Physical Properties
Molecular Weight: 264.732 g/mol	logS: -4.40361	SlogP: 3.1148	Reactive groups: 0

Topological Properties
Globularity: 0.0545585	Sterimol/B1: 2.69377	Sterimol/B2: 3.4695	Sterimol/B3: 4.95212
Sterimol/B4: 5.76664	Sterimol/L: 14.0242

Surface and Volume Properties
Accessible surface: 484.361	Positive charged surface: 253.619	Negative charged surface: 225.315	Volume: 250.125
Hydrophobic surface: 377.497	Hydrophilic surface: 106.864

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:

MMs02820295
PUBCHEM-ZINC01766853