MMsINC Database Search


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MMsINC code: MMs02027449

Type: Neutral
Formula: C₁₃H₁₇ClN₂O₄

SMILES:

Clc1cc(NC(=O)CC(NCCOC)C(O)=O)ccc1

InChI:

InChI=1/C13H17ClN2O4/c1-20-6-5-15-11(13(18)19)8-12(17)16-10-4-2-3-9(14)7-10/h2-4,7,11,15H,5-6,8H2,1H3,(H,16,17)(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2454 kcal/mol

Physical Properties
Molecular Weight: 300.742 g/mol	logS: -2.1086	SlogP: 1.3578	Reactive groups: 0

Topological Properties
Globularity: 0.112428	Sterimol/B1: 2.03655	Sterimol/B2: 3.00517	Sterimol/B3: 5.72768
Sterimol/B4: 9.68257	Sterimol/L: 12.9759

Surface and Volume Properties
Accessible surface: 552.021	Positive charged surface: 352.835	Negative charged surface: 199.186	Volume: 270.625
Hydrophobic surface: 422.296	Hydrophilic surface: 129.725

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.