MMsINC Database Search


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MMsINC code: MMs02212962

Type: Neutral
Formula: C₁₅H₁₀O₅

SMILES:

O1C=C(C(=O)c2c1c(O)c(O)cc2)c1ccc(O)cc1

InChI:

InChI=1/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-15-10(13(11)18)5-6-12(17)14(15)19/h1-7,16-17,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7726 kcal/mol

Physical Properties
Molecular Weight: 270.24 g/mol	logS: -3.17343	SlogP: 2.4196	Reactive groups: 1

Topological Properties
Globularity: 0.0335968	Sterimol/B1: 2.097	Sterimol/B2: 3.21992	Sterimol/B3: 3.59103
Sterimol/B4: 4.89253	Sterimol/L: 15.5157

Surface and Volume Properties
Accessible surface: 471.623	Positive charged surface: 261.841	Negative charged surface: 209.782	Volume: 237.75
Hydrophobic surface: 293.591	Hydrophilic surface: 178.032

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.