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PUBCHEM-ZINC06487063

MMsINC code: MMs03761879

Type: Ionized
Formula: C₂₃H₃₃O₂-

SMILES:

O=C([O-])CC(CC\C=C(/C)\c1cc2c(cc1)C(CCC2(C)C)(C)C)C

InChI:

InChI=1/C23H34O2/c1-16(14-21(24)25)8-7-9-17(2)18-10-11-19-20(15-18)23(5,6)13-12-22(19,3)4/h9-11,15-16H,7-8,12-14H2,1-6H3,(H,24,25)/p-1/b17-9+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8967 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 341.515 g/mol	logS: -8.32447	SlogP: 4.9952	Reactive groups: 0

Topological Properties
Globularity: 0.0594759	Sterimol/B1: 3.56438	Sterimol/B2: 4.0063	Sterimol/B3: 4.01024
Sterimol/B4: 6.28115	Sterimol/L: 18.0522

Surface and Volume Properties
Accessible surface: 648.436	Positive charged surface: 433.482	Negative charged surface: 214.954	Volume: 379.875
Hydrophobic surface: 473.367	Hydrophilic surface: 175.069

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs03761878
PUBCHEM-ZINC06487063