MMsINC Database Search


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MMsINC code: MMs01738311

Type: Neutral
Formula: C₂₀H₁₂O₅

SMILES:

o1cccc1C(Oc1cc2OC=C(C(=O)c2cc1)c1ccccc1)=O

InChI:

InChI=1/C20H12O5/c21-19-15-9-8-14(25-20(22)17-7-4-10-23-17)11-18(15)24-12-16(19)13-5-2-1-3-6-13/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0813 kcal/mol

Physical Properties
Molecular Weight: 332.311 g/mol	logS: -6.12491	SlogP: 4.115	Reactive groups: 1

Topological Properties
Globularity: 0.0276276	Sterimol/B1: 2.94747	Sterimol/B2: 3.66105	Sterimol/B3: 3.732
Sterimol/B4: 3.86176	Sterimol/L: 19.8911

Surface and Volume Properties
Accessible surface: 573.391	Positive charged surface: 276.964	Negative charged surface: 296.428	Volume: 302.25
Hydrophobic surface: 493.421	Hydrophilic surface: 79.97

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.