MMsINC Database Search


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MMsINC code: MMs03207274

Type: Neutral
Formula: C₂₃H₂₈O

SMILES:

Oc1ccc(cc1)\C=C(/C)\c1cc2c(cc1)C(CCC2(C)C)(C)C

InChI:

InChI=1/C23H28O/c1-16(14-17-6-9-19(24)10-7-17)18-8-11-20-21(15-18)23(4,5)13-12-22(20,2)3/h6-11,14-15,24H,12-13H2,1-5H3/b16-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.018 kcal/mol

Physical Properties
Molecular Weight: 320.476 g/mol	logS: -8.16463	SlogP: 6.3017	Reactive groups: 0

Topological Properties
Globularity: 0.25509	Sterimol/B1: 2.05362	Sterimol/B2: 3.23848	Sterimol/B3: 5.64889
Sterimol/B4: 8.96874	Sterimol/L: 12.9136

Surface and Volume Properties
Accessible surface: 563.707	Positive charged surface: 371.995	Negative charged surface: 191.713	Volume: 349.25
Hydrophobic surface: 447.902	Hydrophilic surface: 115.805

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.