MMsINC Database Search


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

MMsINC code: MMs02218733

Type: Ionized
Formula: C₁₅H₁₇N₂O₅-

SMILES:

O(Cc1ccccc1)C(=O)NCC(=O)N1CCCC1C(=O)[O-]

InChI:

InChI=1/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,21)(H,19,20)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3799 kcal/mol

Physical Properties
Molecular Weight: 305.31 g/mol	logS: -2.48308	SlogP: -0.0799	Reactive groups: 0

Topological Properties
Globularity: 0.0443154	Sterimol/B1: 3.39209	Sterimol/B2: 3.93245	Sterimol/B3: 3.95424
Sterimol/B4: 5.25806	Sterimol/L: 17.3603

Surface and Volume Properties
Accessible surface: 566.904	Positive charged surface: 340.355	Negative charged surface: 226.549	Volume: 281.375
Hydrophobic surface: 386.173	Hydrophilic surface: 180.731

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs02218732
NCID-ZINC01529246