MMsINC Database Search


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MMsINC code: MMs02224956

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₃

SMILES:

Clc1c2c(ncc1)c(OC)cc(NC(=O)C)c2OC

InChI:

InChI=1/C13H13ClN2O3/c1-7(17)16-9-6-10(18-2)12-11(13(9)19-3)8(14)4-5-15-12/h4-6H,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.173 kcal/mol

Physical Properties
Molecular Weight: 280.711 g/mol	logS: -3.01792	SlogP: 2.8638	Reactive groups: 0

Topological Properties
Globularity: 0.0417284	Sterimol/B1: 2.5405	Sterimol/B2: 2.68299	Sterimol/B3: 5.01127
Sterimol/B4: 7.06856	Sterimol/L: 13.2148

Surface and Volume Properties
Accessible surface: 465.428	Positive charged surface: 323.25	Negative charged surface: 137.433	Volume: 246.375
Hydrophobic surface: 392.732	Hydrophilic surface: 72.696

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.