MMsINC Database Search


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

MMsINC code: MMs00161623

Type: Ionized
Formula: C₁₆H₁₄NO₃-

SMILES:

O=C(Nc1ccc(cc1)-c1ccccc1)CCC(=O)[O-]

InChI:

InChI=1/C16H15NO3/c18-15(10-11-16(19)20)17-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9319 kcal/mol

Physical Properties
Molecular Weight: 268.292 g/mol	logS: -4.03348	SlogP: 1.8222	Reactive groups: 0

Topological Properties
Globularity: 0.0208127	Sterimol/B1: 2.73398	Sterimol/B2: 2.79699	Sterimol/B3: 3.27008
Sterimol/B4: 4.11949	Sterimol/L: 18.7585

Surface and Volume Properties
Accessible surface: 517.308	Positive charged surface: 277.963	Negative charged surface: 234.139	Volume: 262
Hydrophobic surface: 375.71	Hydrophilic surface: 141.598

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

MMs00161622
ASINEX-ZINC00781946