MMsINC Database Search


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

MMsINC code: MMs02954140

Type: Neutral
Formula: C₂₀H₁₁ClN₂O₅

SMILES:

Clc1cc([N+](=O)[O-])ccc1-c1oc(cc1)\C=C(\C#N)/c1ccc(cc1)C(O)=
O

InChI:

InChI=1/C20H11ClN2O5/c21-18-10-15(23(26)27)5-7-17(18)19-8-6-16(28-19)9-14(11-22)12-1-3-13(4-2-12)20(24)25/h1-10H,(H,24,25)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.54 kcal/mol

Physical Properties
Molecular Weight: 394.77 g/mol	logS: -7.65979	SlogP: 5.27058	Reactive groups: 0

Topological Properties
Globularity: 0.0428289	Sterimol/B1: 2.65812	Sterimol/B2: 3.90762	Sterimol/B3: 4.64408
Sterimol/B4: 5.93995	Sterimol/L: 20.4158

Surface and Volume Properties
Accessible surface: 627.55	Positive charged surface: 266.016	Negative charged surface: 361.535	Volume: 335.375
Hydrophobic surface: 393.524	Hydrophilic surface: 234.026

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02954141
PUBCHEM-ZINC02886350