MMsINC Database Search


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MMsINC code: MMs02620778

Type: Neutral
Formula: C₁₂H₁₀O₅

SMILES:

O(C)C1=C(OC)C(=O)c2c(C1=O)c(O)ccc2

InChI:

InChI=1/C12H10O5/c1-16-11-9(14)6-4-3-5-7(13)8(6)10(15)12(11)17-2/h3-5,13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0308 kcal/mol

Physical Properties
Molecular Weight: 234.207 g/mol	logS: -2.46023	SlogP: 1.2756	Reactive groups: 1

Topological Properties
Globularity: 0.0450134	Sterimol/B1: 2.43322	Sterimol/B2: 2.63567	Sterimol/B3: 3.42572
Sterimol/B4: 6.0875	Sterimol/L: 11.8912

Surface and Volume Properties
Accessible surface: 405.879	Positive charged surface: 277.311	Negative charged surface: 128.568	Volume: 204.25
Hydrophobic surface: 283.839	Hydrophilic surface: 122.04

Pharmacophoric Properties
Hydrogen bond donors: 1	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.