MMsINC Database Search


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MMsINC code: MMs00074272

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₃

SMILES:

Clc1ccc(nc1)NC(=O)c1cc2OCCOc2cc1

InChI:

InChI=1/C14H11ClN2O3/c15-10-2-4-13(16-8-10)17-14(18)9-1-3-11-12(7-9)20-6-5-19-11/h1-4,7-8H,5-6H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.59 kcal/mol

Physical Properties
Molecular Weight: 290.706 g/mol	logS: -3.39188	SlogP: 2.7585	Reactive groups: 0

Topological Properties
Globularity: 0.00858685	Sterimol/B1: 2.86038	Sterimol/B2: 2.90761	Sterimol/B3: 2.94732
Sterimol/B4: 5.4425	Sterimol/L: 17.4421

Surface and Volume Properties
Accessible surface: 489.763	Positive charged surface: 291.097	Negative charged surface: 198.666	Volume: 250.25
Hydrophobic surface: 418.009	Hydrophilic surface: 71.754

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.