MMsINC Database Search


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

MMsINC code: MMs03964266

Type: Neutral
Formula: C₁₄H₁₄N₂O₄

SMILES:

O=C/1N(CCC)C(=O)N\C\1=C/c1ccc(cc1)C(O)=O

InChI:

InChI=1/C14H14N2O4/c1-2-7-16-12(17)11(15-14(16)20)8-9-3-5-10(6-4-9)13(18)19/h3-6,8H,2,7H2,1H3,(H,15,20)(H,18,19)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2369 kcal/mol

Physical Properties
Molecular Weight: 274.276 g/mol	logS: -2.87214	SlogP: 1.6875	Reactive groups: 0

Topological Properties
Globularity: 0.0378167	Sterimol/B1: 2.62866	Sterimol/B2: 2.84876	Sterimol/B3: 2.99101
Sterimol/B4: 7.15985	Sterimol/L: 14.7569

Surface and Volume Properties
Accessible surface: 496.59	Positive charged surface: 307.312	Negative charged surface: 189.278	Volume: 249.625
Hydrophobic surface: 281.282	Hydrophilic surface: 215.308

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs03964267
VITASM-ZINC04743059