MMsINC Database Search


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MMsINC code: MMs03321773

Type: Neutral
Formula: C₁₀H₁₂O₄

SMILES:

O(CCOCC(O)=O)c1ccccc1

InChI:

InChI=1/C10H12O4/c11-10(12)8-13-6-7-14-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6381 kcal/mol

Physical Properties
Molecular Weight: 196.202 g/mol	logS: -1.57374	SlogP: 1.1666	Reactive groups: 0

Topological Properties
Globularity: 0.050973	Sterimol/B1: 2.76146	Sterimol/B2: 3.3823	Sterimol/B3: 3.4763
Sterimol/B4: 4.2241	Sterimol/L: 14.4201

Surface and Volume Properties
Accessible surface: 430.981	Positive charged surface: 275.495	Negative charged surface: 155.487	Volume: 186.75
Hydrophobic surface: 315.498	Hydrophilic surface: 115.483

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03321774
PUBCHEM-ZINC05604076