MMsINC Database Search


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MMsINC code: MMs02676448

Type: Neutral
Formula: C₁₀H₁₂O₄

SMILES:

O(C(=O)C(O)C(O)c1ccccc1)C

InChI:

InChI=1/C10H12O4/c1-14-10(13)9(12)8(11)7-5-3-2-4-6-7/h2-6,8-9,11-12H,1H3/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8516 kcal/mol

Physical Properties
Molecular Weight: 196.202 g/mol	logS: -1.36153	SlogP: 0.3494	Reactive groups: 0

Topological Properties
Globularity: 0.0607427	Sterimol/B1: 2.77005	Sterimol/B2: 3.33268	Sterimol/B3: 3.33452
Sterimol/B4: 4.03993	Sterimol/L: 13.0315

Surface and Volume Properties
Accessible surface: 397.81	Positive charged surface: 255.396	Negative charged surface: 142.413	Volume: 182.875
Hydrophobic surface: 289.021	Hydrophilic surface: 108.789

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.