MMsINC Database Search


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MMsINC code: MMs03759845

Type: Neutral
Formula: C₁₄H₁₀O₅

SMILES:

O1c2c(cccc2O)C(O)=C2C1=CC(=O)C=C2OC

InChI:

InChI=1/C14H10O5/c1-18-10-5-7(15)6-11-12(10)13(17)8-3-2-4-9(16)14(8)19-11/h2-6,16-17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.871 kcal/mol

Physical Properties
Molecular Weight: 258.229 g/mol	logS: -3.3492	SlogP: 2.0506	Reactive groups: 1

Topological Properties
Globularity: 0.00816128	Sterimol/B1: 2.36954	Sterimol/B2: 2.3802	Sterimol/B3: 2.74276
Sterimol/B4: 6.50476	Sterimol/L: 12.8497

Surface and Volume Properties
Accessible surface: 444.068	Positive charged surface: 281.745	Negative charged surface: 156.641	Volume: 224
Hydrophobic surface: 313.521	Hydrophilic surface: 130.547

Pharmacophoric Properties
Hydrogen bond donors: 3	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.