MMsINC Database Search


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MMsINC code: MMs02279039

Type: Neutral
Formula: C₂₃H₂₆O₂

SMILES:

Oc1cc(cc(C(C)C)c1-c1c2c(ccc1CO)cccc2)C(C)C

InChI:

InChI=1/C23H26O2/c1-14(2)18-11-20(15(3)4)23(21(25)12-18)22-17(13-24)10-9-16-7-5-6-8-19(16)22/h5-12,14-15,24-25H,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6998 kcal/mol

Physical Properties
Molecular Weight: 334.459 g/mol	logS: -8.10693	SlogP: 6.2179	Reactive groups: 0

Topological Properties
Globularity: 0.286586	Sterimol/B1: 3.77149	Sterimol/B2: 3.9029	Sterimol/B3: 6.05264
Sterimol/B4: 7.94343	Sterimol/L: 14.6884

Surface and Volume Properties
Accessible surface: 586.516	Positive charged surface: 375.02	Negative charged surface: 205.051	Volume: 351.875
Hydrophobic surface: 419.913	Hydrophilic surface: 166.603

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.