MMsINC Database Search


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

MMsINC code: MMs00427288

Type: Ionized
Formula: C₁₆H₁₇N₂O₆-

SMILES:

O(C(C)C)c1ccc(cc1OC)\C=C/1\NC(=O)N(CC(=O)[O-])C\1=O

InChI:

InChI=1/C16H18N2O6/c1-9(2)24-12-5-4-10(7-13(12)23-3)6-11-15(21)18(8-14(19)20)16(22)17-11/h4-7,9H,8H2,1-3H3,(H,17,22)(H,19,20)/p-1/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6023 kcal/mol

Physical Properties
Molecular Weight: 333.32 g/mol	logS: -3.38523	SlogP: 0.125	Reactive groups: 0

Topological Properties
Globularity: 0.0899649	Sterimol/B1: 2.90828	Sterimol/B2: 3.102	Sterimol/B3: 4.12465
Sterimol/B4: 8.08608	Sterimol/L: 15.7519

Surface and Volume Properties
Accessible surface: 589.509	Positive charged surface: 386.614	Negative charged surface: 202.895	Volume: 303
Hydrophobic surface: 355.802	Hydrophilic surface: 233.707

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00427287
ASINEX-ZINC04998003