MMsINC Database Search


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MMsINC code: MMs02273063

Type: Neutral
Formula: C₁₆H₁₀O₅

SMILES:

Oc1cc(O)cc(O)c1C=C1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C16H10O5/c17-8-5-13(18)11(14(19)6-8)7-12-15(20)9-3-1-2-4-10(9)16(12)21/h1-7,17-19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1656 kcal/mol

Physical Properties
Molecular Weight: 282.251 g/mol	logS: -3.341	SlogP: 2.266	Reactive groups: 1

Topological Properties
Globularity: 0.0909516	Sterimol/B1: 3.40011	Sterimol/B2: 3.64986	Sterimol/B3: 4.25151
Sterimol/B4: 4.73092	Sterimol/L: 14.9397

Surface and Volume Properties
Accessible surface: 480.225	Positive charged surface: 273.808	Negative charged surface: 206.417	Volume: 247.5
Hydrophobic surface: 278.381	Hydrophilic surface: 201.844

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.