MMsINC Database Search


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MMsINC code: MMs01203860

Type: Ionized
Formula: C₁₄H₁₄ClN₂O₂-

SMILES:

Clc1ccccc1-n1nc(CCC)c(C(=O)[O-])c1C

InChI:

InChI=1/C14H15ClN2O2/c1-3-6-11-13(14(18)19)9(2)17(16-11)12-8-5-4-7-10(12)15/h4-5,7-8H,3,6H2,1-2H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4543 kcal/mol

Physical Properties
Molecular Weight: 277.731 g/mol	logS: -3.8467	SlogP: 2.15009	Reactive groups: 0

Topological Properties
Globularity: 0.0515018	Sterimol/B1: 2.95559	Sterimol/B2: 3.18614	Sterimol/B3: 3.38688
Sterimol/B4: 7.031	Sterimol/L: 14.1183

Surface and Volume Properties
Accessible surface: 487.476	Positive charged surface: 258.846	Negative charged surface: 228.63	Volume: 258
Hydrophobic surface: 381.492	Hydrophilic surface: 105.984

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:

MMs01203859
COMGENEX-ZINC06770867