MMsINC Database Search


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

MMsINC code: MMs01411045

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₆

SMILES:

Clc1cc([N+](=O)[O-])c(cc1)C(OCC(=O)NCCc1ccc(OC)cc1)=O

InChI:

InChI=1/C18H17ClN2O6/c1-26-14-5-2-12(3-6-14)8-9-20-17(22)11-27-18(23)15-7-4-13(19)10-16(15)21(24)25/h2-7,10H,8-9,11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5372 kcal/mol

Physical Properties
Molecular Weight: 392.795 g/mol	logS: -5.34345	SlogP: 2.77247	Reactive groups: 0

Topological Properties
Globularity: 0.0460836	Sterimol/B1: 2.39198	Sterimol/B2: 3.66656	Sterimol/B3: 5.22773
Sterimol/B4: 5.44402	Sterimol/L: 21.9017

Surface and Volume Properties
Accessible surface: 663.789	Positive charged surface: 357.881	Negative charged surface: 305.908	Volume: 338.75
Hydrophobic surface: 502.14	Hydrophilic surface: 161.649

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.