MMsINC Database Search


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MMsINC code: MMs00007593

Type: Neutral
Formula: C₁₀H₁₂O₄

SMILES:

O(C(C(OC)=O)C)c1ccc(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9084 kcal/mol

Physical Properties
Molecular Weight: 196.202 g/mol	logS: -1.80869	SlogP: 1.3325	Reactive groups: 0

Topological Properties
Globularity: 0.0637063	Sterimol/B1: 2.24625	Sterimol/B2: 2.42713	Sterimol/B3: 4.01453
Sterimol/B4: 5.22709	Sterimol/L: 13.9241

Surface and Volume Properties
Accessible surface: 407.427	Positive charged surface: 272.529	Negative charged surface: 134.898	Volume: 187.125
Hydrophobic surface: 291.679	Hydrophilic surface: 115.748

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.