MMsINC Database Search


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MMsINC code: MMs01549003

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₆

SMILES:

Clc1cc(C(OCC(=O)Nc2cc([N+](=O)[O-])ccc2C)=O)c(OC)cc1

InChI:

InChI=1/C17H15ClN2O6/c1-10-3-5-12(20(23)24)8-14(10)19-16(21)9-26-17(22)13-7-11(18)4-6-15(13)25-2/h3-8H,9H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.763 kcal/mol

Physical Properties
Molecular Weight: 378.768 g/mol	logS: -5.49841	SlogP: 3.36072	Reactive groups: 0

Topological Properties
Globularity: 0.0148744	Sterimol/B1: 2.06461	Sterimol/B2: 2.49379	Sterimol/B3: 3.35517
Sterimol/B4: 8.76165	Sterimol/L: 16.9291

Surface and Volume Properties
Accessible surface: 623.114	Positive charged surface: 322.693	Negative charged surface: 300.421	Volume: 322
Hydrophobic surface: 469.877	Hydrophilic surface: 153.237

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.