MMsINC Database Search


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

MMsINC code: MMs01889373

Type: Ionized
Formula: C₁₆H₁₀ClN₂O₄-

SMILES:

Clc1ccc(cc1C(=O)[O-])-c1oc(cc1)\C=C(/C(=O)NC)\C#N

InChI:

InChI=1/C16H11ClN2O4/c1-19-15(20)10(8-18)6-11-3-5-14(23-11)9-2-4-13(17)12(7-9)16(21)22/h2-7H,1H3,(H,19,20)(H,21,22)/p-1/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2115 kcal/mol

Physical Properties
Molecular Weight: 329.719 g/mol	logS: -5.53468	SlogP: 1.61648	Reactive groups: 0

Topological Properties
Globularity: 0.0198466	Sterimol/B1: 2.57501	Sterimol/B2: 3.81752	Sterimol/B3: 4.43063
Sterimol/B4: 6.62236	Sterimol/L: 16.6546

Surface and Volume Properties
Accessible surface: 553.905	Positive charged surface: 259.214	Negative charged surface: 294.691	Volume: 285.625
Hydrophobic surface: 365.594	Hydrophilic surface: 188.311

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs01889372
IBS-ZINC04722737