MMsINC Database Search


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MMsINC code: MMs00669696

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₄

SMILES:

Clc1cc([N+](=O)[O-])ccc1Oc1ccc(cc1)C(=O)N1CCCCC1

InChI:

InChI=1/C18H17ClN2O4/c19-16-12-14(21(23)24)6-9-17(16)25-15-7-4-13(5-8-15)18(22)20-10-2-1-3-11-20/h4-9,12H,1-3,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.759 kcal/mol

Physical Properties
Molecular Weight: 360.797 g/mol	logS: -5.4864	SlogP: 4.6666	Reactive groups: 0

Topological Properties
Globularity: 0.0672161	Sterimol/B1: 2.5096	Sterimol/B2: 2.63025	Sterimol/B3: 5.14806
Sterimol/B4: 7.10867	Sterimol/L: 16.9272

Surface and Volume Properties
Accessible surface: 587.289	Positive charged surface: 303.127	Negative charged surface: 284.162	Volume: 316.625
Hydrophobic surface: 472.089	Hydrophilic surface: 115.2

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.