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NCID-ZINC01586417

MMsINC code: MMs02242545

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)=34.1697 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: 0.240361	Sterimol/B1: 2.21554	Sterimol/B2: 3.02894	Sterimol/B3: 3.28556
Sterimol/B4: 5.07431	Sterimol/L: 8.70403

Surface and Volume Properties
Accessible surface: 299.746	Positive charged surface: 192.155	Negative charged surface: 107.591	Volume: 119.625
Hydrophobic surface: 159.417	Hydrophilic surface: 140.329

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

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Parent related molecule:

MMs02242544
NCID-ZINC01586417