MMsINC Database Search


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MMsINC code: MMs02658451

Type: Neutral
Formula: C₁₀H₁₀O₃

SMILES:

O1Cc2c(c(O)c(cc2C)C)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4006 kcal/mol

Physical Properties
Molecular Weight: 178.187 g/mol	logS: -2.16145	SlogP: 1.94584	Reactive groups: 0

Topological Properties
Globularity: 0.0503037	Sterimol/B1: 2.33707	Sterimol/B2: 2.37343	Sterimol/B3: 2.49878
Sterimol/B4: 7.57944	Sterimol/L: 9.62263

Surface and Volume Properties
Accessible surface: 360.064	Positive charged surface: 227.508	Negative charged surface: 132.557	Volume: 167.75
Hydrophobic surface: 240.293	Hydrophilic surface: 119.771

Pharmacophoric Properties
Hydrogen bond donors: 1	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.