MMsINC Database Search


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MMsINC code: MMs01237479

Type: Neutral
Formula: C₂₁H₁₆O₄

SMILES:

O(C)c1ccccc1C(Oc1ccc(cc1)C(=O)c1ccccc1)=O

InChI:

InChI=1/C21H16O4/c1-24-19-10-6-5-9-18(19)21(23)25-17-13-11-16(12-14-17)20(22)15-7-3-2-4-8-15/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.707 kcal/mol

Physical Properties
Molecular Weight: 332.355 g/mol	logS: -5.62213	SlogP: 4.1454	Reactive groups: 0

Topological Properties
Globularity: 0.0315571	Sterimol/B1: 2.30423	Sterimol/B2: 2.31162	Sterimol/B3: 3.98924
Sterimol/B4: 7.4559	Sterimol/L: 18.437

Surface and Volume Properties
Accessible surface: 596.352	Positive charged surface: 348.965	Negative charged surface: 247.387	Volume: 317.875
Hydrophobic surface: 532.042	Hydrophilic surface: 64.31

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.