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DSC-ZINC02559503

MMsINC code: MMs01221727

Type: Neutral
Formula: C₄H₈O₄

SMILES:

OC(CCO)C(O)=O

InChI:

InChI=1/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)/t3-/m0/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.0422 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 120.104 g/mol	logS: 0.61693	SlogP: -1.1857	Reactive groups: 0

Topological Properties
Globularity: 0.119869	Sterimol/B1: 2.5275	Sterimol/B2: 2.68912	Sterimol/B3: 3.36144
Sterimol/B4: 3.93936	Sterimol/L: 9.64093

Surface and Volume Properties
Accessible surface: 284.254	Positive charged surface: 190.83	Negative charged surface: 93.4237	Volume: 103.375
Hydrophobic surface: 93.7527	Hydrophilic surface: 190.5013

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs01221728
DSC-ZINC02559503