MMsINC Database Search


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

MMsINC code: MMs00013362

Type: Ionized
Formula: C₁₅H₂₁N₂O₄-

SMILES:

O(C(C)(C)C)C(=O)NN(Cc1ccccc1)C(C(=O)[O-])C

InChI:

InChI=1/C15H22N2O4/c1-11(13(18)19)17(10-12-8-6-5-7-9-12)16-14(20)21-15(2,3)4/h5-9,11H,10H2,1-4H3,(H,16,20)(H,18,19)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5837 kcal/mol

Physical Properties
Molecular Weight: 293.343 g/mol	logS: -2.94583	SlogP: 1.3331	Reactive groups: 0

Topological Properties
Globularity: 0.247842	Sterimol/B1: 3.79998	Sterimol/B2: 4.04448	Sterimol/B3: 4.82844
Sterimol/B4: 5.76697	Sterimol/L: 12.0931

Surface and Volume Properties
Accessible surface: 506.859	Positive charged surface: 305.509	Negative charged surface: 201.351	Volume: 291.75
Hydrophobic surface: 337.726	Hydrophilic surface: 169.133

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:

MMs00013361
ACROSORGANICS-ZINC02379291