MMsINC Database Search


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MMsINC code: MMs02446839

Type: Neutral
Formula: C₁₃H₁₀O₄

SMILES:

O1C(=CC(O)=CC1=O)\C=C/c1ccc(O)cc1

InChI:

InChI=1/C13H10O4/c14-10-4-1-9(2-5-10)3-6-12-7-11(15)8-13(16)17-12/h1-8,14-15H/b6-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1619 kcal/mol

Physical Properties
Molecular Weight: 230.219 g/mol	logS: -3.1308	SlogP: 2.288	Reactive groups: 0

Topological Properties
Globularity: 0.0919472	Sterimol/B1: 2.20706	Sterimol/B2: 3.76662	Sterimol/B3: 4.07495
Sterimol/B4: 5.11505	Sterimol/L: 12.386

Surface and Volume Properties
Accessible surface: 416.343	Positive charged surface: 235.222	Negative charged surface: 181.122	Volume: 208.5
Hydrophobic surface: 278.003	Hydrophilic surface: 138.34

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.