MMsINC Database Search


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MMsINC code: MMs02245612

Type: Neutral
Formula: C₁₅H₁₂O₄

SMILES:

Oc1c2c(C(=O)C(C)(C)C2=O)c(O)c2c1cccc2

InChI:

InChI=1/C15H12O4/c1-15(2)13(18)9-10(14(15)19)12(17)8-6-4-3-5-7(8)11(9)16/h3-6,16-17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.253 kcal/mol

Physical Properties
Molecular Weight: 256.257 g/mol	logS: -3.58298	SlogP: 2.6562	Reactive groups: 0

Topological Properties
Globularity: 0.0683968	Sterimol/B1: 2.36936	Sterimol/B2: 4.42783	Sterimol/B3: 4.66223
Sterimol/B4: 4.86328	Sterimol/L: 12.5411

Surface and Volume Properties
Accessible surface: 441.018	Positive charged surface: 247.134	Negative charged surface: 183.493	Volume: 227.5
Hydrophobic surface: 267.362	Hydrophilic surface: 173.656

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.