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MAYBRIDGE-ZINC00901665

MMsINC code: MMs02147697

Type: Neutral
Formula: C₄H₈O₃

SMILES:

OC(CC(O)=O)C

InChI:

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

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.543265 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 104.105 g/mol	logS: 0.40703	SlogP: -0.1581	Reactive groups: 0

Topological Properties
Globularity: 0.109429	Sterimol/B1: 2.5224	Sterimol/B2: 2.65577	Sterimol/B3: 2.77778
Sterimol/B4: 3.83831	Sterimol/L: 9.3826

Surface and Volume Properties
Accessible surface: 270.958	Positive charged surface: 182.188	Negative charged surface: 88.7697	Volume: 97.5
Hydrophobic surface: 109.974	Hydrophilic surface: 160.984

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02147698
MAYBRIDGE-ZINC00901665