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MMsINC code: MMs00102767

Type: Neutral
Formula: C₁₀H₁₂O₄

SMILES:

O(C(C(O)=O)C)c1ccccc1OC

InChI:

InChI=1/C10H12O4/c1-7(10(11)12)14-9-6-4-3-5-8(9)13-2/h3-7H,1-2H3,(H,11,12)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3237 kcal/mol

Physical Properties
Molecular Weight: 196.202 g/mol	logS: -1.80869	SlogP: 1.5471	Reactive groups: 0

Topological Properties
Globularity: 0.0785264	Sterimol/B1: 2.24227	Sterimol/B2: 3.87187	Sterimol/B3: 4.40795
Sterimol/B4: 5.21422	Sterimol/L: 11.3503

Surface and Volume Properties
Accessible surface: 400.17	Positive charged surface: 264.097	Negative charged surface: 136.074	Volume: 184.875
Hydrophobic surface: 272.405	Hydrophilic surface: 127.765

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00102768
ASINEX-ZINC00265140