MMsINC Database Search


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

MMsINC code: MMs02688860

Type: Neutral
Formula: C₁₅H₁₉NO₅

SMILES:

Oc1cc2c(n(CC(O)CO)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C15H19NO5/c1-3-21-15(20)14-9(2)16(7-11(19)8-17)13-5-4-10(18)6-12(13)14/h4-6,11,17-19H,3,7-8H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0064 kcal/mol

Physical Properties
Molecular Weight: 293.319 g/mol	logS: -1.82409	SlogP: 1.45162	Reactive groups: 0

Topological Properties
Globularity: 0.101271	Sterimol/B1: 2.24038	Sterimol/B2: 2.44718	Sterimol/B3: 4.9967
Sterimol/B4: 8.58025	Sterimol/L: 14.7531

Surface and Volume Properties
Accessible surface: 541.395	Positive charged surface: 349.735	Negative charged surface: 186.978	Volume: 276.125
Hydrophobic surface: 346.935	Hydrophilic surface: 194.46

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.