MMsINC Database Search


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

MMsINC code: MMs00484902

Type: Ionized
Formula: C₁₀H₁₅N₂O₄-

SMILES:

O=C1NC(CC1)C(=O)NC(C(C)C)C(=O)[O-]

InChI:

InChI=1/C10H16N2O4/c1-5(2)8(10(15)16)12-9(14)6-3-4-7(13)11-6/h5-6,8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)/p-1/t6-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4942 kcal/mol

Physical Properties
Molecular Weight: 227.24 g/mol	logS: -1.15525	SlogP: -1.8443	Reactive groups: 0

Topological Properties
Globularity: 0.0681061	Sterimol/B1: 3.01012	Sterimol/B2: 3.01775	Sterimol/B3: 3.66744
Sterimol/B4: 4.66187	Sterimol/L: 13.2067

Surface and Volume Properties
Accessible surface: 430.924	Positive charged surface: 262.943	Negative charged surface: 167.982	Volume: 210.375
Hydrophobic surface: 215.252	Hydrophilic surface: 215.672

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00484901
BACHEM-ZINC04899453