MMsINC Database Search


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MMsINC code: MMs00769913

Type: Neutral
Formula: C₂₁H₁₈O₂

SMILES:

O=C(C1C2CC(C=C2)C1C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H18O2/c22-20(14-7-3-1-4-8-14)18-16-11-12-17(13-16)19(18)21(23)15-9-5-2-6-10-15/h1-12,16-19H,13H2/t16-,17+,18-,19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.766 kcal/mol

Physical Properties
Molecular Weight: 302.373 g/mol	logS: -4.13368	SlogP: 4.1905	Reactive groups: 0

Topological Properties
Globularity: 0.255525	Sterimol/B1: 2.097	Sterimol/B2: 3.90261	Sterimol/B3: 3.9586
Sterimol/B4: 8.05177	Sterimol/L: 12.0818

Surface and Volume Properties
Accessible surface: 504.761	Positive charged surface: 321.62	Negative charged surface: 183.142	Volume: 304
Hydrophobic surface: 455.783	Hydrophilic surface: 48.978

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.