MMsINC Database Search


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MMsINC code: MMs00692802

Type: Neutral
Formula: C₂₃H₁₆O₂

SMILES:

O=C1c2c(cccc2)C(=O)C=C1C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H16O2/c24-21-15-20(23(25)19-14-8-7-13-18(19)21)22(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-15,22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.269 kcal/mol

Physical Properties
Molecular Weight: 324.379 g/mol	logS: -6.13078	SlogP: 4.8241	Reactive groups: 1

Topological Properties
Globularity: 0.142127	Sterimol/B1: 2.70625	Sterimol/B2: 3.59508	Sterimol/B3: 4.27908
Sterimol/B4: 9.19715	Sterimol/L: 14.2144

Surface and Volume Properties
Accessible surface: 556.042	Positive charged surface: 295.794	Negative charged surface: 260.248	Volume: 321.875
Hydrophobic surface: 488.467	Hydrophilic surface: 67.575

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.