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MMsINC code: MMs01415747

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₇

SMILES:

Clc1cc(C(OCC(=O)NCc2cc(OC)c(OC)cc2)=O)c([N+](=O)[O-])cc1

InChI:

InChI=1/C18H17ClN2O7/c1-26-15-6-3-11(7-16(15)27-2)9-20-17(22)10-28-18(23)13-8-12(19)4-5-14(13)21(24)25/h3-8H,9-10H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.362 kcal/mol

Physical Properties
Molecular Weight: 408.794 g/mol	logS: -5.33236	SlogP: 3.005	Reactive groups: 0

Topological Properties
Globularity: 0.0332026	Sterimol/B1: 2.96935	Sterimol/B2: 3.36908	Sterimol/B3: 4.06588
Sterimol/B4: 7.21482	Sterimol/L: 20.3809

Surface and Volume Properties
Accessible surface: 681.409	Positive charged surface: 396.582	Negative charged surface: 284.827	Volume: 348
Hydrophobic surface: 509.799	Hydrophilic surface: 171.61

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.