MMsINC Database Search


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MMsINC code: MMs02674309

Type: Neutral
Formula: C₁₃H₁₇ClN₂O₃

SMILES:

Clc1cc(NC(ON2CCCCC2)=O)c(OC)cc1

InChI:

InChI=1/C13H17ClN2O3/c1-18-12-6-5-10(14)9-11(12)15-13(17)19-16-7-3-2-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9102 kcal/mol

Physical Properties
Molecular Weight: 284.743 g/mol	logS: -2.97548	SlogP: 3.298	Reactive groups: 0

Topological Properties
Globularity: 0.0539947	Sterimol/B1: 2.56118	Sterimol/B2: 3.28158	Sterimol/B3: 3.63361
Sterimol/B4: 8.41755	Sterimol/L: 14.6678

Surface and Volume Properties
Accessible surface: 517.298	Positive charged surface: 356.506	Negative charged surface: 160.792	Volume: 259.75
Hydrophobic surface: 466.847	Hydrophilic surface: 50.451

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.