MMsINC Database Search


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MMsINC code: MMs01080325

Type: Neutral
Formula: C₁₈H₁₃ClN₂O₅

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(=O)Nc1cc2c(OC(=O)C=C2C)cc1C

InChI:

InChI=1/C18H13ClN2O5/c1-9-6-17(22)26-16-5-10(2)14(8-12(9)16)20-18(23)11-3-4-13(19)15(7-11)21(24)25/h3-8H,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.847 kcal/mol

Physical Properties
Molecular Weight: 372.764 g/mol	logS: -6.75638	SlogP: 4.13122	Reactive groups: 0

Topological Properties
Globularity: 0.0177084	Sterimol/B1: 2.14015	Sterimol/B2: 2.47783	Sterimol/B3: 3.25827
Sterimol/B4: 8.67272	Sterimol/L: 17.8522

Surface and Volume Properties
Accessible surface: 573.394	Positive charged surface: 249.101	Negative charged surface: 324.293	Volume: 312.75
Hydrophobic surface: 408.393	Hydrophilic surface: 165.001

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.