MMsINC Database Search


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MMsINC code: MMs03232290

Type: Neutral
Formula: C₂₉H₂₇O+

SMILES:

[o+]1c-2c(CCc3c-2cc(cc3)-c2ccccc2)c(cc1C(C)(C)C)-c1ccccc1

InChI:

InChI=1/C29H27O/c1-29(2,3)27-19-25(21-12-8-5-9-13-21)24-17-16-22-14-15-23(18-26(22)28(24)30-27)20-10-6-4-7-11-20/h4-15,18-19H,16-17H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.243 kcal/mol

Physical Properties
Molecular Weight: 391.534 g/mol	logS: -9.95677	SlogP: 7.95774	Reactive groups: 0

Topological Properties
Globularity: 0.0470095	Sterimol/B1: 2.53353	Sterimol/B2: 2.55089	Sterimol/B3: 4.83434
Sterimol/B4: 9.74706	Sterimol/L: 18.7113

Surface and Volume Properties
Accessible surface: 676.371	Positive charged surface: 379.476	Negative charged surface: 276.988	Volume: 410.125
Hydrophobic surface: 620.509	Hydrophilic surface: 55.862

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.