MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02577277

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₅

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(OC(C(=O)Nc1cc(ccc1C)C)C)=O

InChI:

InChI=1/C18H17ClN2O5/c1-10-4-5-11(2)16(8-10)20-17(22)12(3)26-18(23)14-9-13(21(24)25)6-7-15(14)19/h4-9,12H,1-3H3,(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.4 kcal/mol

Physical Properties
Molecular Weight: 376.796 g/mol	logS: -6.24916	SlogP: 4.04904	Reactive groups: 0

Topological Properties
Globularity: 0.045446	Sterimol/B1: 2.05635	Sterimol/B2: 3.51534	Sterimol/B3: 3.77834
Sterimol/B4: 8.35847	Sterimol/L: 16.6126

Surface and Volume Properties
Accessible surface: 626.941	Positive charged surface: 301.241	Negative charged surface: 325.7	Volume: 330.375
Hydrophobic surface: 478.205	Hydrophilic surface: 148.736

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.