MMsINC Database Search


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MMsINC code: MMs00787821

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₄

SMILES:

Clc1ccc(NC(=O)c2cc3c(cc2)C(=O)N(CCOC)C3=O)cc1

InChI:

InChI=1/C18H15ClN2O4/c1-25-9-8-21-17(23)14-7-2-11(10-15(14)18(21)24)16(22)20-13-5-3-12(19)4-6-13/h2-7,10H,8-9H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1112 kcal/mol

Physical Properties
Molecular Weight: 358.781 g/mol	logS: -4.78165	SlogP: 2.8347	Reactive groups: 0

Topological Properties
Globularity: 0.0303937	Sterimol/B1: 2.46155	Sterimol/B2: 2.49846	Sterimol/B3: 4.62392
Sterimol/B4: 6.78714	Sterimol/L: 19.4071

Surface and Volume Properties
Accessible surface: 596.88	Positive charged surface: 344.119	Negative charged surface: 252.761	Volume: 315.875
Hydrophobic surface: 484.546	Hydrophilic surface: 112.334

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.