MMsINC Database Search


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MMsINC code: MMs03523349

Type: Neutral
Formula: C₁₃H₁₀O₄

SMILES:

O1c2c(C=CC1=O)cc1c(oc(c1)C)c2OC

InChI:

InChI=1/C13H10O4/c1-7-5-9-6-8-3-4-10(14)17-11(8)13(15-2)12(9)16-7/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0875 kcal/mol

Physical Properties
Molecular Weight: 230.219 g/mol	logS: -4.5801	SlogP: 2.68202	Reactive groups: 0

Topological Properties
Globularity: 0.025187	Sterimol/B1: 2.48972	Sterimol/B2: 2.60404	Sterimol/B3: 4.13436
Sterimol/B4: 5.93215	Sterimol/L: 13.1407

Surface and Volume Properties
Accessible surface: 432.762	Positive charged surface: 262.716	Negative charged surface: 164.231	Volume: 210.5
Hydrophobic surface: 356.081	Hydrophilic surface: 76.681

Pharmacophoric Properties
Hydrogen bond donors: 0	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.