MMsINC Database Search


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MMsINC code: MMs01298887

Type: Neutral
Formula: C₂₃H₁₈O

SMILES:

O=C(\C=C\C=C\c1ccccc1)c1c2c3c(CCc3ccc2)cc1

InChI:

InChI=1/C23H18O/c24-22(12-5-4-9-17-7-2-1-3-8-17)20-16-15-19-14-13-18-10-6-11-21(20)23(18)19/h1-12,15-16H,13-14H2/b9-4+,12-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.218 kcal/mol

Physical Properties
Molecular Weight: 310.396 g/mol	logS: -7.81991	SlogP: 5.39064	Reactive groups: 1

Topological Properties
Globularity: 0.00292495	Sterimol/B1: 2.37432	Sterimol/B2: 2.38791	Sterimol/B3: 3.73606
Sterimol/B4: 6.04871	Sterimol/L: 19.0345

Surface and Volume Properties
Accessible surface: 604.236	Positive charged surface: 311.964	Negative charged surface: 281.201	Volume: 323.625
Hydrophobic surface: 577.653	Hydrophilic surface: 26.583

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.