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PUBCHEM-ZINC01846020

MMsINC code: MMs02823979

Type: Ionized
Formula: C₄H₅O₅-

SMILES:

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

InChI:

InChI=1/C4H6O5/c1-2(5)4(8,9)3(6)7/h8-9H,1H3,(H,6,7)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8121 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 133.079 g/mol	logS: 0.16358	SlogP: -2.9938	Reactive groups: 0

Topological Properties
Globularity: 0.294582	Sterimol/B1: 3.21608	Sterimol/B2: 3.45771	Sterimol/B3: 3.59237
Sterimol/B4: 3.86499	Sterimol/L: 7.91858

Surface and Volume Properties
Accessible surface: 267.297	Positive charged surface: 107.446	Negative charged surface: 159.851	Volume: 103.125
Hydrophobic surface: 73.9994	Hydrophilic surface: 193.2976

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02823978
PUBCHEM-ZINC01846020