MMsINC Database Search


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

MMsINC code: MMs01446074

Type: Neutral
Formula: C₁₄H₁₇NO₆

SMILES:

O(C(=O)COCC)CC(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C14H17NO6/c1-3-20-9-13(17)21-8-12(16)15-11-7-5-4-6-10(11)14(18)19-2/h4-7H,3,8-9H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.58 kcal/mol

Physical Properties
Molecular Weight: 295.291 g/mol	logS: -2.84672	SlogP: 0.9914	Reactive groups: 1

Topological Properties
Globularity: 0.013242	Sterimol/B1: 2.87129	Sterimol/B2: 2.95237	Sterimol/B3: 4.35349
Sterimol/B4: 6.40051	Sterimol/L: 18.3455

Surface and Volume Properties
Accessible surface: 563.731	Positive charged surface: 403.434	Negative charged surface: 160.297	Volume: 271.75
Hydrophobic surface: 423.242	Hydrophilic surface: 140.489

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.