MMsINC Database Search


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

MMsINC code: MMs02141231

Type: Ionized
Formula: C₁₃H₁₃N₂O₃-

SMILES:

O=C(Nc1ccc(cc1)CC#N)CCCC(=O)[O-]

InChI:

InChI=1/C13H14N2O3/c14-9-8-10-4-6-11(7-5-10)15-12(16)2-1-3-13(17)18/h4-7H,1-3,8H2,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4952 kcal/mol

Physical Properties
Molecular Weight: 245.258 g/mol	logS: -2.22127	SlogP: 0.611354	Reactive groups: 0

Topological Properties
Globularity: 0.0229105	Sterimol/B1: 2.13245	Sterimol/B2: 2.50631	Sterimol/B3: 4.30212
Sterimol/B4: 5.09361	Sterimol/L: 17.7235

Surface and Volume Properties
Accessible surface: 492.468	Positive charged surface: 280.223	Negative charged surface: 212.244	Volume: 234.5
Hydrophobic surface: 270.667	Hydrophilic surface: 221.801

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:

MMs02141230
MAYBRIDGE-ZINC00148561