MMsINC Database Search


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

MMsINC code: MMs01316171

Type: Ionized
Formula: C₁₆H₁₄NO₅-

SMILES:

O(c1ccc(OCC(=O)NCC(=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C16H15NO5/c18-15(17-10-16(19)20)11-21-12-6-8-14(9-7-12)22-13-4-2-1-3-5-13/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)=75.1414 kcal/mol

Physical Properties
Molecular Weight: 300.29 g/mol	logS: -3.64683	SlogP: 0.7238	Reactive groups: 0

Topological Properties
Globularity: 0.0405566	Sterimol/B1: 2.65043	Sterimol/B2: 3.3504	Sterimol/B3: 4.05044
Sterimol/B4: 6.67114	Sterimol/L: 18.4439

Surface and Volume Properties
Accessible surface: 562.024	Positive charged surface: 311.444	Negative charged surface: 250.58	Volume: 278.875
Hydrophobic surface: 404.811	Hydrophilic surface: 157.213

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:

MMs01316170
ENAMINE-ZINC03226132