MMsINC Database Search


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MMsINC code: MMs01246892

Type: Neutral
Formula: C₂₁H₁₆O₃

SMILES:

O(C(=O)c1ccccc1C(=O)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H16O3/c22-20(17-11-5-2-6-12-17)18-13-7-8-14-19(18)21(23)24-15-16-9-3-1-4-10-16/h1-14H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1754 kcal/mol

Physical Properties
Molecular Weight: 316.356 g/mol	logS: -5.60732	SlogP: 4.541	Reactive groups: 0

Topological Properties
Globularity: 0.115492	Sterimol/B1: 3.61623	Sterimol/B2: 4.47963	Sterimol/B3: 5.04202
Sterimol/B4: 6.59676	Sterimol/L: 14.7569

Surface and Volume Properties
Accessible surface: 582.036	Positive charged surface: 315.043	Negative charged surface: 266.993	Volume: 313.375
Hydrophobic surface: 530.693	Hydrophilic surface: 51.343

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.