MMsINC Database Search


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

MMsINC code: MMs02684454

Type: Ionized
Formula: C₁₄H₁₅N₂O₅-

SMILES:

O1CCOC1(CC(=O)N\N=C\c1ccc(cc1)C(=O)[O-])C

InChI:

InChI=1/C14H16N2O5/c1-14(20-6-7-21-14)8-12(17)16-15-9-10-2-4-11(5-3-10)13(18)19/h2-5,9H,6-8H2,1H3,(H,16,17)(H,18,19)/p-1/b15-9+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7442 kcal/mol

Physical Properties
Molecular Weight: 291.283 g/mol	logS: -2.69931	SlogP: -0.3467	Reactive groups: 0

Topological Properties
Globularity: 0.0172865	Sterimol/B1: 2.55332	Sterimol/B2: 2.86213	Sterimol/B3: 3.1637
Sterimol/B4: 5.48666	Sterimol/L: 17.7244

Surface and Volume Properties
Accessible surface: 543.554	Positive charged surface: 332.099	Negative charged surface: 211.455	Volume: 265
Hydrophobic surface: 341.251	Hydrophilic surface: 202.303

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:

MMs02684453
PUBCHEM-ZINC00443782