MMsINC Database Search


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MMsINC code: MMs03285109

Type: Neutral
Formula: C₃₁H₂₃O+

SMILES:

[o+]1c-2c(CCc3c-2cccc3)c(c(c1-c1ccccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C31H23O/c1-4-13-23(14-5-1)28-27-21-20-22-12-10-11-19-26(22)31(27)32-30(25-17-8-3-9-18-25)29(28)24-15-6-2-7-16-24/h1-19H,20-21H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.135 kcal/mol

Physical Properties
Molecular Weight: 411.524 g/mol	logS: -11.4333	SlogP: 8.32724	Reactive groups: 0

Topological Properties
Globularity: 0.118891	Sterimol/B1: 2.50124	Sterimol/B2: 3.34793	Sterimol/B3: 4.18457
Sterimol/B4: 12.166	Sterimol/L: 16.0806

Surface and Volume Properties
Accessible surface: 669.466	Positive charged surface: 406.786	Negative charged surface: 255.337	Volume: 421.25
Hydrophobic surface: 661.033	Hydrophilic surface: 8.433

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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: 0

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Ions/Tautomers related molecules: no related molecules available.