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MMsINC code: MMs03201359

Type: Ionized
Formula: C₆H₈O₅-2

SMILES:

OC(CCC(=O)[O-])CC(=O)[O-]

InChI:

InChI=1/C6H10O5/c7-4(3-6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/p-2/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.16374 kcal/mol

Physical Properties
Molecular Weight: 160.125 g/mol	logS: 0.13381	SlogP: -2.9826	Reactive groups: 0

Topological Properties
Globularity: 0.0757089	Sterimol/B1: 2.54264	Sterimol/B2: 2.79412	Sterimol/B3: 2.83297
Sterimol/B4: 3.61797	Sterimol/L: 11.9875

Surface and Volume Properties
Accessible surface: 325.891	Positive charged surface: 163.156	Negative charged surface: 162.735	Volume: 134.625
Hydrophobic surface: 109.287	Hydrophilic surface: 216.604

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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

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Parent related molecule:

MMs03201358
PUBCHEM-ZINC05112933