MMsINC Database Search


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MMsINC code: MMs02091295

Type: Neutral
Formula: C₁₁H₁₀O₃

SMILES:

O1c2c(cc(cc2)C)C(O)=C(C)C1=O

InChI:

InChI=1/C11H10O3/c1-6-3-4-9-8(5-6)10(12)7(2)11(13)14-9/h3-5,12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9663 kcal/mol

Physical Properties
Molecular Weight: 190.198 g/mol	logS: -2.93595	SlogP: 2.20302	Reactive groups: 0

Topological Properties
Globularity: 0.0167521	Sterimol/B1: 2.10363	Sterimol/B2: 2.51221	Sterimol/B3: 2.79905
Sterimol/B4: 5.53978	Sterimol/L: 11.9138

Surface and Volume Properties
Accessible surface: 376.387	Positive charged surface: 216.518	Negative charged surface: 159.868	Volume: 177.75
Hydrophobic surface: 284.551	Hydrophilic surface: 91.836

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.