MMsINC Database Search


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MMsINC code: MMs01337828

Type: Neutral
Formula: C₂₁H₁₆O₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.645 kcal/mol

Physical Properties
Molecular Weight: 332.355 g/mol	logS: -5.59392	SlogP: 4.9007	Reactive groups: 0

Topological Properties
Globularity: 0.0611767	Sterimol/B1: 3.07007	Sterimol/B2: 3.40258	Sterimol/B3: 4.40701
Sterimol/B4: 7.44678	Sterimol/L: 17.7083

Surface and Volume Properties
Accessible surface: 599.95	Positive charged surface: 330.541	Negative charged surface: 269.408	Volume: 319.75
Hydrophobic surface: 529.408	Hydrophilic surface: 70.542

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.