MMsINC Database Search


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

MMsINC code: MMs01962628

Type: Neutral
Formula: C₁₇H₂₄N₂O₆

SMILES:

O(C)c1ccc(cc1)CCNC(=O)NC(CCC(OC)=O)C(OC)=O

InChI:

InChI=1/C17H24N2O6/c1-23-13-6-4-12(5-7-13)10-11-18-17(22)19-14(16(21)25-3)8-9-15(20)24-2/h4-7,14H,8-11H2,1-3H3,(H2,18,19,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2624 kcal/mol

Physical Properties
Molecular Weight: 352.387 g/mol	logS: -2.38411	SlogP: 1.03167	Reactive groups: 1

Topological Properties
Globularity: 0.0353615	Sterimol/B1: 2.38387	Sterimol/B2: 4.9705	Sterimol/B3: 5.53605
Sterimol/B4: 7.49542	Sterimol/L: 20.1128

Surface and Volume Properties
Accessible surface: 683.536	Positive charged surface: 514.595	Negative charged surface: 168.942	Volume: 334.375
Hydrophobic surface: 538.884	Hydrophilic surface: 144.652

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.