MMsINC Database Search


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

MMsINC code: MMs03443801

Type: Ionized
Formula: C₇H₁₀NO₄-

SMILES:

O=C(CC(=O)NC(C(=O)[O-])C)C

InChI:

InChI=1/C7H11NO4/c1-4(9)3-6(10)8-5(2)7(11)12/h5H,3H2,1-2H3,(H,8,10)(H,11,12)/p-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.8728 kcal/mol

Physical Properties
Molecular Weight: 172.16 g/mol	logS: -0.56724	SlogP: -1.7799	Reactive groups: 1

Topological Properties
Globularity: 0.0977649	Sterimol/B1: 2.06888	Sterimol/B2: 2.97549	Sterimol/B3: 3.40893
Sterimol/B4: 4.96071	Sterimol/L: 11.8625

Surface and Volume Properties
Accessible surface: 362.118	Positive charged surface: 191.692	Negative charged surface: 170.426	Volume: 157.125
Hydrophobic surface: 177.147	Hydrophilic surface: 184.971

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:

MMs03443796
PUBCHEM-ZINC05920488