MMsINC Database Search


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

MMsINC code: MMs01627459

Type: Neutral
Formula: C₁₆H₁₂ClNO₄

SMILES:

Clc1ccc(cc1OC(=O)\C=C\c1cc([N+](=O)[O-])ccc1)C

InChI:

InChI=1/C16H12ClNO4/c1-11-5-7-14(17)15(9-11)22-16(19)8-6-12-3-2-4-13(10-12)18(20)21/h2-10H,1H3/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3874 kcal/mol

Physical Properties
Molecular Weight: 317.728 g/mol	logS: -6.0032	SlogP: 4.17542	Reactive groups: 0

Topological Properties
Globularity: 0.0614466	Sterimol/B1: 2.36499	Sterimol/B2: 4.31885	Sterimol/B3: 4.51741
Sterimol/B4: 6.75516	Sterimol/L: 17.7035

Surface and Volume Properties
Accessible surface: 548.798	Positive charged surface: 222.36	Negative charged surface: 326.437	Volume: 277.625
Hydrophobic surface: 435.105	Hydrophilic surface: 113.693

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.