MMsINC Database Search


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MMsINC code: MMs02293082

Type: Neutral
Formula: C₂₁H₁₆O₂

SMILES:

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

InChI:

InChI=1/C21H16O2/c1-15-9-5-6-12-17(15)21(23)19-14-8-7-13-18(19)20(22)16-10-3-2-4-11-16/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.727 kcal/mol

Physical Properties
Molecular Weight: 300.357 g/mol	logS: -6.00442	SlogP: 4.45702	Reactive groups: 0

Topological Properties
Globularity: 0.192203	Sterimol/B1: 2.3058	Sterimol/B2: 5.40071	Sterimol/B3: 5.45464
Sterimol/B4: 5.63654	Sterimol/L: 13.6137

Surface and Volume Properties
Accessible surface: 528.903	Positive charged surface: 277.699	Negative charged surface: 251.204	Volume: 303.75
Hydrophobic surface: 488.238	Hydrophilic surface: 40.665

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.