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MMsINC code: MMs01457105

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₆

SMILES:

Clc1cc([N+](=O)[O-])c(Oc2ccc(cc2)C(OCC(=O)NCC=C)=O)cc1

InChI:

InChI=1/C18H15ClN2O6/c1-2-9-20-17(22)11-26-18(23)12-3-6-14(7-4-12)27-16-8-5-13(19)10-15(16)21(24)25/h2-8,10H,1,9,11H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0559 kcal/mol

Physical Properties
Molecular Weight: 390.779 g/mol	logS: -5.74264	SlogP: 3.4995	Reactive groups: 0

Topological Properties
Globularity: 0.0378611	Sterimol/B1: 3.71031	Sterimol/B2: 4.00641	Sterimol/B3: 4.26606
Sterimol/B4: 5.01452	Sterimol/L: 21.6304

Surface and Volume Properties
Accessible surface: 657.408	Positive charged surface: 314.061	Negative charged surface: 343.348	Volume: 334.375
Hydrophobic surface: 427.824	Hydrophilic surface: 229.584

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.