MMsINC Database Search


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

MMsINC code: MMs01415718

Type: Neutral
Formula: C₁₆H₁₄ClNO₅

SMILES:

Clc1cc(C(OCCOc2cc(ccc2)C)=O)c([N+](=O)[O-])cc1

InChI:

InChI=1/C16H14ClNO5/c1-11-3-2-4-13(9-11)22-7-8-23-16(19)14-10-12(17)5-6-15(14)18(20)21/h2-6,9-10H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9538 kcal/mol

Physical Properties
Molecular Weight: 335.743 g/mol	logS: -5.60977	SlogP: 3.79242	Reactive groups: 0

Topological Properties
Globularity: 0.0420862	Sterimol/B1: 3.07532	Sterimol/B2: 3.66991	Sterimol/B3: 4.08297
Sterimol/B4: 6.59978	Sterimol/L: 16.108

Surface and Volume Properties
Accessible surface: 581.209	Positive charged surface: 280.999	Negative charged surface: 300.21	Volume: 291.875
Hydrophobic surface: 480.873	Hydrophilic surface: 100.336

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.