MMsINC Database Search


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MMsINC code: MMs00279727

Type: Neutral
Formula: C₁₃H₁₅ClN₂O₃

SMILES:

Clc1ccccc1NC(=O)C(=O)NCC1OCCC1

InChI:

InChI=1/C13H15ClN2O3/c14-10-5-1-2-6-11(10)16-13(18)12(17)15-8-9-4-3-7-19-9/h1-2,5-6,9H,3-4,7-8H2,(H,15,17)(H,16,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5077 kcal/mol

Physical Properties
Molecular Weight: 282.727 g/mol	logS: -3.18885	SlogP: 1.5737	Reactive groups: 0

Topological Properties
Globularity: 0.0200341	Sterimol/B1: 2.56435	Sterimol/B2: 3.00826	Sterimol/B3: 3.19221
Sterimol/B4: 6.54606	Sterimol/L: 16.7664

Surface and Volume Properties
Accessible surface: 514.825	Positive charged surface: 312.819	Negative charged surface: 202.006	Volume: 251.625
Hydrophobic surface: 416.475	Hydrophilic surface: 98.35

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.