MMsINC Database Search


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MMsINC code: MMs00260868

Type: Ionized
Formula: C₁₀H₁₀ClN₂O₃-

SMILES:

Clc1ncccc1C(=O)NCCCC(=O)[O-]

InChI:

InChI=1/C10H11ClN2O3/c11-9-7(3-1-5-12-9)10(16)13-6-2-4-8(14)15/h1,3,5H,2,4,6H2,(H,13,16)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5564 kcal/mol

Physical Properties
Molecular Weight: 241.654 g/mol	logS: -1.6584	SlogP: -0.0051	Reactive groups: 0

Topological Properties
Globularity: 0.035739	Sterimol/B1: 2.51989	Sterimol/B2: 2.61651	Sterimol/B3: 3.16444
Sterimol/B4: 6.30588	Sterimol/L: 15.2006

Surface and Volume Properties
Accessible surface: 446.256	Positive charged surface: 235.203	Negative charged surface: 211.052	Volume: 208.625
Hydrophobic surface: 286.654	Hydrophilic surface: 159.602

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00260867
ASINEX-ZINC02027204