MMsINC Database Search


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

NCID-ZINC01586415

MMsINC code: MMs02242541

Type: Ionized
Formula: C₅H₉O₄-

SMILES:

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

InChI:

InChI=1/C5H10O4/c1-3(9-2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/p-1/t3-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4914 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 133.123 g/mol	logS: -0.11414	SlogP: -1.8679	Reactive groups: 0

Topological Properties
Globularity: 0.138219	Sterimol/B1: 1.99689	Sterimol/B2: 2.49505	Sterimol/B3: 3.15861
Sterimol/B4: 6.03231	Sterimol/L: 9.14642

Surface and Volume Properties
Accessible surface: 299.926	Positive charged surface: 198.634	Negative charged surface: 101.292	Volume: 123.125
Hydrophobic surface: 160.69	Hydrophilic surface: 139.236

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02242540
NCID-ZINC01586415