MMsINC Database Search


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

MMsINC code: MMs00103594

Type: Neutral
Formula: C₁₄H₁₃NO₄

SMILES:

O=C1N(C(=O)\C=C\c2ccccc2)C(CC1)C(O)=O

InChI:

InChI=1/C14H13NO4/c16-12(8-6-10-4-2-1-3-5-10)15-11(14(18)19)7-9-13(15)17/h1-6,8,11H,7,9H2,(H,18,19)/b8-6+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6259 kcal/mol

Physical Properties
Molecular Weight: 259.261 g/mol	logS: -2.54652	SlogP: 1.302	Reactive groups: 0

Topological Properties
Globularity: 0.0482798	Sterimol/B1: 3.20433	Sterimol/B2: 3.62255	Sterimol/B3: 4.05213
Sterimol/B4: 5.25931	Sterimol/L: 14.1978

Surface and Volume Properties
Accessible surface: 479.156	Positive charged surface: 248.414	Negative charged surface: 230.742	Volume: 240.875
Hydrophobic surface: 323.958	Hydrophilic surface: 155.198

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00103595
ASINEX-ZINC00267669