MMsINC Database Search


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MMsINC code: MMs01038234

Type: Neutral
Formula: C₁₃H₁₀O₄

SMILES:

O1c2c(cccc2)C(O)=C(C(=O)C2CC2)C1=O

InChI:

InChI=1/C13H10O4/c14-11(7-5-6-7)10-12(15)8-3-1-2-4-9(8)17-13(10)16/h1-4,7,15H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0584 kcal/mol

Physical Properties
Molecular Weight: 230.219 g/mol	logS: -3.09488	SlogP: 1.8538	Reactive groups: 1

Topological Properties
Globularity: 0.0303927	Sterimol/B1: 2.66214	Sterimol/B2: 2.91268	Sterimol/B3: 3.55952
Sterimol/B4: 4.72801	Sterimol/L: 13.2531

Surface and Volume Properties
Accessible surface: 421.445	Positive charged surface: 232.416	Negative charged surface: 189.029	Volume: 207.25
Hydrophobic surface: 267.667	Hydrophilic surface: 153.778

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.