MMsINC Database Search


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MMsINC code: MMs00012172

Type: Neutral
Formula: C₁₀H₁₀O₃

SMILES:

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

InChI:

InChI=1/C10H10O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7296 kcal/mol

Physical Properties
Molecular Weight: 178.187 g/mol	logS: -2.42517	SlogP: 1.4324	Reactive groups: 0

Topological Properties
Globularity: 0.0130575	Sterimol/B1: 2.37043	Sterimol/B2: 2.41725	Sterimol/B3: 3.65456
Sterimol/B4: 4.20628	Sterimol/L: 13.5877

Surface and Volume Properties
Accessible surface: 391.512	Positive charged surface: 230.396	Negative charged surface: 161.116	Volume: 173.625
Hydrophobic surface: 292.638	Hydrophilic surface: 98.874

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.