MMsINC Database Search


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MMsINC code: MMs00234389

Type: Ionized
Formula: C₁₁H₈ClN₂O₃-

SMILES:

Clc1ccccc1-c1nc(on1)CCC(=O)[O-]

InChI:

InChI=1/C11H9ClN2O3/c12-8-4-2-1-3-7(8)11-13-9(17-14-11)5-6-10(15)16/h1-4H,5-6H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8843 kcal/mol

Physical Properties
Molecular Weight: 251.649 g/mol	logS: -4.09126	SlogP: 1.07247	Reactive groups: 0

Topological Properties
Globularity: 0.0292126	Sterimol/B1: 2.5592	Sterimol/B2: 2.94442	Sterimol/B3: 3.02464
Sterimol/B4: 6.53078	Sterimol/L: 14.5671

Surface and Volume Properties
Accessible surface: 451.711	Positive charged surface: 202.948	Negative charged surface: 248.763	Volume: 211.375
Hydrophobic surface: 310.012	Hydrophilic surface: 141.699

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00234388
ASINEX-ZINC01304623