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PUBCHEM-ZINC02011483

MMsINC code: MMs02849521

Type: Ionized
Formula: C₅H₉O₅-

SMILES:

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

InChI:

InChI=1/C5H10O5/c6-2-3(7)1-4(8)5(9)10/h3-4,6-8H,1-2H2,(H,9,10)/p-1/t3-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7375 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 149.122 g/mol	logS: 0.55902	SlogP: -3.1595	Reactive groups: 0

Topological Properties
Globularity: 0.135998	Sterimol/B1: 2.83802	Sterimol/B2: 2.86449	Sterimol/B3: 3.13441
Sterimol/B4: 3.54227	Sterimol/L: 10.9298

Surface and Volume Properties
Accessible surface: 315.077	Positive charged surface: 193.225	Negative charged surface: 121.851	Volume: 124.375
Hydrophobic surface: 106.313	Hydrophilic surface: 208.764

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs02849520
PUBCHEM-ZINC02011483