MMsINC Database Search


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MMsINC code: MMs01461256

Type: Neutral
Formula: C₁₁H₁₃ClN₂O₄

SMILES:

Clc1ncc(cc1)C(OCC(=O)NCCOC)=O

InChI:

InChI=1/C11H13ClN2O4/c1-17-5-4-13-10(15)7-18-11(16)8-2-3-9(12)14-6-8/h2-3,6H,4-5,7H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0568 kcal/mol

Physical Properties
Molecular Weight: 272.688 g/mol	logS: -1.86923	SlogP: 0.6544	Reactive groups: 0

Topological Properties
Globularity: 0.0163905	Sterimol/B1: 2.34499	Sterimol/B2: 2.82206	Sterimol/B3: 3.4435
Sterimol/B4: 4.4355	Sterimol/L: 18.4317

Surface and Volume Properties
Accessible surface: 522.876	Positive charged surface: 341.232	Negative charged surface: 181.644	Volume: 239.875
Hydrophobic surface: 400.475	Hydrophilic surface: 122.401

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.