MMsINC Database Search


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MMsINC code: MMs03263899

Type: Neutral
Formula: C₁₀H₁₀O₃

SMILES:

O(C(=O)C(=O)c1ccccc1C)C

InChI:

InChI=1/C10H10O3/c1-7-5-3-4-6-8(7)9(11)10(12)13-2/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1923 kcal/mol

Physical Properties
Molecular Weight: 178.187 g/mol	logS: -2.57188	SlogP: 1.35072	Reactive groups: 0

Topological Properties
Globularity: 0.018556	Sterimol/B1: 1.969	Sterimol/B2: 2.45442	Sterimol/B3: 2.5036
Sterimol/B4: 6.84694	Sterimol/L: 12.123

Surface and Volume Properties
Accessible surface: 377.022	Positive charged surface: 239.408	Negative charged surface: 137.613	Volume: 172.375
Hydrophobic surface: 310.885	Hydrophilic surface: 66.137

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.