MMsINC Database Search


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

MMsINC code: MMs02067376

Type: Neutral
Formula: C₁₅H₂₂N₂O₅

SMILES:

Oc1ccc(cc1NC(=O)CC(NCCCOC)C(O)=O)C

InChI:

InChI=1/C15H22N2O5/c1-10-4-5-13(18)11(8-10)17-14(19)9-12(15(20)21)16-6-3-7-22-2/h4-5,8,12,16,18H,3,6-7,9H2,1-2H3,(H,17,19)(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4874 kcal/mol

Physical Properties
Molecular Weight: 310.35 g/mol	logS: -1.68805	SlogP: 1.10852	Reactive groups: 0

Topological Properties
Globularity: 0.0966482	Sterimol/B1: 2.36269	Sterimol/B2: 2.44045	Sterimol/B3: 5.88125
Sterimol/B4: 9.46055	Sterimol/L: 15.5929

Surface and Volume Properties
Accessible surface: 596.874	Positive charged surface: 441.255	Negative charged surface: 155.618	Volume: 297.5
Hydrophobic surface: 415.686	Hydrophilic surface: 181.188

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.