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MAYBRIDGE-ZINC00901665

MMsINC code: MMs02147698

Type: Ionized
Formula: C₄H₇O₃-

SMILES:

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

InChI:

InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.29322 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 103.097 g/mol	logS: 0.14658	SlogP: -1.4928	Reactive groups: 0

Topological Properties
Globularity: 0.153003	Sterimol/B1: 2.78849	Sterimol/B2: 2.8517	Sterimol/B3: 2.96891
Sterimol/B4: 3.52802	Sterimol/L: 8.76171

Surface and Volume Properties
Accessible surface: 260.319	Positive charged surface: 146.9	Negative charged surface: 113.419	Volume: 93.625
Hydrophobic surface: 111.551	Hydrophilic surface: 148.768

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs02147697
MAYBRIDGE-ZINC00901665