MMsINC Database Search


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

MMsINC code: MMs02368247

Type: Ionized
Formula: C₇H₁₁O₄-

SMILES:

O1C(C(=O)[O-])C(OC1(C)C)C

InChI:

InChI=1/C7H12O4/c1-4-5(6(8)9)11-7(2,3)10-4/h4-5H,1-3H3,(H,8,9)/p-1/t4-,5-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2812 kcal/mol

Physical Properties
Molecular Weight: 159.161 g/mol	logS: -1.31854	SlogP: -0.7237	Reactive groups: 0

Topological Properties
Globularity: 0.283767	Sterimol/B1: 2.39632	Sterimol/B2: 2.42408	Sterimol/B3: 4.22259
Sterimol/B4: 5.00563	Sterimol/L: 9.0081

Surface and Volume Properties
Accessible surface: 332.914	Positive charged surface: 199.794	Negative charged surface: 133.12	Volume: 149.25
Hydrophobic surface: 183.812	Hydrophilic surface: 149.102

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02368246
NCID-ZINC01762914