MMsINC Database Search


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

MMsINC code: MMs02254668

Type: Neutral
Formula: C₁₅H₁₉NO₆

SMILES:

O(C(=O)C(NC(OCc1ccccc1)=O)CCC(O)=O)CC

InChI:

InChI=1/C15H19NO6/c1-2-21-14(19)12(8-9-13(17)18)16-15(20)22-10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,16,20)(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1565 kcal/mol

Physical Properties
Molecular Weight: 309.318 g/mol	logS: -2.42274	SlogP: 1.9757	Reactive groups: 0

Topological Properties
Globularity: 0.0455761	Sterimol/B1: 2.75137	Sterimol/B2: 3.35912	Sterimol/B3: 3.46953
Sterimol/B4: 8.69445	Sterimol/L: 17.6311

Surface and Volume Properties
Accessible surface: 594.011	Positive charged surface: 380.35	Negative charged surface: 213.66	Volume: 287
Hydrophobic surface: 383.434	Hydrophilic surface: 210.577

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

MMs02254669
NCID-ZINC01601793