MMsINC Database Search


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MMsINC code: MMs01367180

Type: Neutral
Formula: C₁₂H₁₃ClN₂O₄

SMILES:

Clc1ncc(cc1)C(OCC(=O)N1CCOCC1)=O

InChI:

InChI=1/C12H13ClN2O4/c13-10-2-1-9(7-14-10)12(17)19-8-11(16)15-3-5-18-6-4-15/h1-2,7H,3-6,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7968 kcal/mol

Physical Properties
Molecular Weight: 284.699 g/mol	logS: -1.91208	SlogP: 0.7506	Reactive groups: 0

Topological Properties
Globularity: 0.0265908	Sterimol/B1: 2.75774	Sterimol/B2: 3.0062	Sterimol/B3: 3.01427
Sterimol/B4: 4.84053	Sterimol/L: 16.6506

Surface and Volume Properties
Accessible surface: 495.784	Positive charged surface: 314.901	Negative charged surface: 180.883	Volume: 245
Hydrophobic surface: 388.306	Hydrophilic surface: 107.478

Pharmacophoric Properties
Hydrogen bond donors: 0	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.