MMsINC Database Search


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

MMsINC code: MMs01479108

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₇

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(OCC(=O)NCc1cc(OC)c(OC)cc1)=O

InChI:

InChI=1/C18H17ClN2O7/c1-26-15-6-3-11(7-16(15)27-2)9-20-17(22)10-28-18(23)12-4-5-13(19)14(8-12)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)=111.292 kcal/mol

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

Topological Properties
Globularity: 0.0480938	Sterimol/B1: 2.18448	Sterimol/B2: 3.84862	Sterimol/B3: 4.73603
Sterimol/B4: 7.27865	Sterimol/L: 21.7633

Surface and Volume Properties
Accessible surface: 684.776	Positive charged surface: 401.135	Negative charged surface: 283.641	Volume: 346.125
Hydrophobic surface: 497.785	Hydrophilic surface: 186.991

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.