MMsINC Database Search


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

MMsINC code: MMs01586692

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₄

SMILES:

Clc1ccc(cc1)C(NC(=O)COc1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C16H15ClN2O4/c1-11(12-2-4-13(17)5-3-12)18-16(20)10-23-15-8-6-14(7-9-15)19(21)22/h2-9,11H,10H2,1H3,(H,18,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.285 kcal/mol

Physical Properties
Molecular Weight: 334.759 g/mol	logS: -5.22746	SlogP: 3.5999	Reactive groups: 0

Topological Properties
Globularity: 0.0379151	Sterimol/B1: 2.18374	Sterimol/B2: 2.31442	Sterimol/B3: 4.84871
Sterimol/B4: 6.66245	Sterimol/L: 19.2853

Surface and Volume Properties
Accessible surface: 580.321	Positive charged surface: 259.364	Negative charged surface: 320.957	Volume: 294.875
Hydrophobic surface: 431.186	Hydrophilic surface: 149.135

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.