MMsINC Database Search


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

MMsINC code: MMs00780195

Type: Neutral
Formula: C₂₀H₁₄ClNO₅

SMILES:

Clc1ccc(cc1[N+](=O)[O-])-c1oc(cc1)\C=C\C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C20H14ClNO5/c1-26-15-5-2-13(3-6-15)19(23)10-7-16-8-11-20(27-16)14-4-9-17(21)18(12-14)22(24)25/h2-12H,1H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.397 kcal/mol

Physical Properties
Molecular Weight: 383.787 g/mol	logS: -7.68516	SlogP: 5.4129	Reactive groups: 1

Topological Properties
Globularity: 0.0020043	Sterimol/B1: 2.37435	Sterimol/B2: 2.37604	Sterimol/B3: 3.4717
Sterimol/B4: 8.9138	Sterimol/L: 17.0782

Surface and Volume Properties
Accessible surface: 638.581	Positive charged surface: 299.375	Negative charged surface: 339.206	Volume: 337.75
Hydrophobic surface: 517.497	Hydrophilic surface: 121.084

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.