MMsINC Database Search


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

MMsINC code: MMs00292518

Type: Neutral
Formula: C₁₃H₁₉NO₅

SMILES:

OC(C(O)C(=O)Nc1cc(C)c(cc1)C)C(O)CO

InChI:

InChI=1/C13H19NO5/c1-7-3-4-9(5-8(7)2)14-13(19)12(18)11(17)10(16)6-15/h3-5,10-12,15-18H,6H2,1-2H3,(H,14,19)/t10-,11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8836 kcal/mol

Physical Properties
Molecular Weight: 269.297 g/mol	logS: -1.72465	SlogP: -0.68306	Reactive groups: 0

Topological Properties
Globularity: 0.0441338	Sterimol/B1: 3.00519	Sterimol/B2: 3.67144	Sterimol/B3: 3.82289
Sterimol/B4: 4.78655	Sterimol/L: 15.9706

Surface and Volume Properties
Accessible surface: 508.906	Positive charged surface: 324.745	Negative charged surface: 184.161	Volume: 254.625
Hydrophobic surface: 313.293	Hydrophilic surface: 195.613

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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: no related molecules available.