MMsINC Database Search


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MMsINC code: MMs03463992

Type: Neutral
Formula: C₂₃H₂₈O₂

SMILES:

OC1C2C(=C(CCc3ccccc3)C3(CC3)C1=C)C(=O)C(CC2)(C)C

InChI:

InChI=1/C23H28O2/c1-15-20(24)17-11-12-22(2,3)21(25)19(17)18(23(15)13-14-23)10-9-16-7-5-4-6-8-16/h4-8,17,20,24H,1,9-14H2,2-3H3/t17-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4673 kcal/mol

Physical Properties
Molecular Weight: 336.475 g/mol	logS: -4.64184	SlogP: 4.63197	Reactive groups: 1

Topological Properties
Globularity: 0.112644	Sterimol/B1: 2.20605	Sterimol/B2: 2.91414	Sterimol/B3: 4.09438
Sterimol/B4: 9.81637	Sterimol/L: 14.5146

Surface and Volume Properties
Accessible surface: 579.587	Positive charged surface: 357.912	Negative charged surface: 221.675	Volume: 355.5
Hydrophobic surface: 444.255	Hydrophilic surface: 135.332

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

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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Ions/Tautomers related molecules: no related molecules available.