MMsINC Database Search


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

MMsINC code: MMs03203035

Type: Ionized
Formula: C₁₄H₁₆NO₅-

SMILES:

Oc1ccc(cc1)C(N\C(=C\C(OCC)=O)\C)C(=O)[O-]

InChI:

InChI=1/C14H17NO5/c1-3-20-12(17)8-9(2)15-13(14(18)19)10-4-6-11(16)7-5-10/h4-8,13,15-16H,3H2,1-2H3,(H,18,19)/p-1/b9-8+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3173 kcal/mol

Physical Properties
Molecular Weight: 278.284 g/mol	logS: -2.33383	SlogP: 0.3352	Reactive groups: 0

Topological Properties
Globularity: 0.0925375	Sterimol/B1: 3.55291	Sterimol/B2: 4.18733	Sterimol/B3: 4.31395
Sterimol/B4: 5.49633	Sterimol/L: 15.9699

Surface and Volume Properties
Accessible surface: 523.343	Positive charged surface: 306.204	Negative charged surface: 217.14	Volume: 261.25
Hydrophobic surface: 328.911	Hydrophilic surface: 194.432

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs03203032
PUBCHEM-ZINC05114791