MMsINC Database Search


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

MMsINC code: MMs02453667

Type: Neutral
Formula: C₁₄H₂₁NO₆

SMILES:

OC1(CNCc2ccccc2)C(O)C(O)C(O)C(O)C1O

InChI:

InChI=1/C14H21NO6/c16-9-10(17)12(19)14(21,13(20)11(9)18)7-15-6-8-4-2-1-3-5-8/h1-5,9-13,15-21H,6-7H2/t9-,10-,11-,12-,13+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.591 kcal/mol

Physical Properties
Molecular Weight: 299.323 g/mol	logS: -0.05898	SlogP: -2.4082	Reactive groups: 0

Topological Properties
Globularity: 0.0954744	Sterimol/B1: 2.95391	Sterimol/B2: 3.97782	Sterimol/B3: 4.07469
Sterimol/B4: 5.15767	Sterimol/L: 14.428

Surface and Volume Properties
Accessible surface: 515.902	Positive charged surface: 371.974	Negative charged surface: 143.928	Volume: 272.5
Hydrophobic surface: 293.282	Hydrophilic surface: 222.62

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02453668
NCID-ZINC05341353