MMsINC Database Search


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

MMsINC code: MMs01083122

Type: Neutral
Formula: C₁₁H₁₅NO₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(N)C(O)=O

InChI:

InChI=1/C11H15NO5/c1-15-7-4-6(9(12)11(13)14)5-8(16-2)10(7)17-3/h4-5,9H,12H2,1-3H3,(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2596 kcal/mol

Physical Properties
Molecular Weight: 241.243 g/mol	logS: -1.19678	SlogP: 0.8923	Reactive groups: 0

Topological Properties
Globularity: 0.121891	Sterimol/B1: 2.18411	Sterimol/B2: 3.40036	Sterimol/B3: 3.66708
Sterimol/B4: 9.41771	Sterimol/L: 11.9986

Surface and Volume Properties
Accessible surface: 460.365	Positive charged surface: 366.694	Negative charged surface: 93.6707	Volume: 221.25
Hydrophobic surface: 301.923	Hydrophilic surface: 158.442

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs01083123
CHEMSTAR-ZINC03097988