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MMsINC code: MMs01587792

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₇

SMILES:

Clc1cc([N+](=O)[O-])c(cc1)C(OCC(=O)Nc1cc2OCCCOc2cc1)=O

InChI:

InChI=1/C18H15ClN2O7/c19-11-2-4-13(14(8-11)21(24)25)18(23)28-10-17(22)20-12-3-5-15-16(9-12)27-7-1-6-26-15/h2-5,8-9H,1,6-7,10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.323 kcal/mol

Physical Properties
Molecular Weight: 406.778 g/mol	logS: -5.73893	SlogP: 3.205	Reactive groups: 0

Topological Properties
Globularity: 0.0187792	Sterimol/B1: 3.16321	Sterimol/B2: 3.20011	Sterimol/B3: 3.62821
Sterimol/B4: 5.4489	Sterimol/L: 20.643

Surface and Volume Properties
Accessible surface: 638.072	Positive charged surface: 345.335	Negative charged surface: 292.737	Volume: 335.25
Hydrophobic surface: 474.929	Hydrophilic surface: 163.143

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.