MMsINC Database Search


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

MMsINC code: MMs02616575

Type: Neutral
Formula: C₁₄H₁₉NO₅

SMILES:

Oc1ccccc1C(NC(OC(C)(C)C)=O)CC(O)=O

InChI:

InChI=1/C14H19NO5/c1-14(2,3)20-13(19)15-10(8-12(17)18)9-6-4-5-7-11(9)16/h4-7,10,16H,8H2,1-3H3,(H,15,19)(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6174 kcal/mol

Physical Properties
Molecular Weight: 281.308 g/mol	logS: -2.10527	SlogP: 2.5282	Reactive groups: 0

Topological Properties
Globularity: 0.142785	Sterimol/B1: 3.34205	Sterimol/B2: 3.89091	Sterimol/B3: 4.00174
Sterimol/B4: 8.14095	Sterimol/L: 12.491

Surface and Volume Properties
Accessible surface: 520.96	Positive charged surface: 326.609	Negative charged surface: 194.351	Volume: 263.625
Hydrophobic surface: 310.692	Hydrophilic surface: 210.268

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02616576
PEPTECH-ZINC02505719