MMsINC Database Search


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

MMsINC code: MMs01284575

Type: Neutral
Formula: C₁₅H₁₉NO₅

SMILES:

O1CCCC1CNC(=O)COC(=O)c1cccc(C)c1O

InChI:

InChI=1/C15H19NO5/c1-10-4-2-6-12(14(10)18)15(19)21-9-13(17)16-8-11-5-3-7-20-11/h2,4,6,11,18H,3,5,7-9H2,1H3,(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4166 kcal/mol

Physical Properties
Molecular Weight: 293.319 g/mol	logS: -2.43272	SlogP: 1.15262	Reactive groups: 0

Topological Properties
Globularity: 0.015528	Sterimol/B1: 2.89875	Sterimol/B2: 3.04157	Sterimol/B3: 3.23278
Sterimol/B4: 5.42511	Sterimol/L: 19.1749

Surface and Volume Properties
Accessible surface: 565.707	Positive charged surface: 400.118	Negative charged surface: 165.589	Volume: 279.625
Hydrophobic surface: 435.533	Hydrophilic surface: 130.174

Pharmacophoric Properties
Hydrogen bond donors: 2	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.