MMsINC Database Search


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MMsINC code: MMs02338160

Type: Neutral
Formula: C₂₁H₂₈O

SMILES:

OC(c1c(C)c(C)c(C)c(C)c1C)c1c(cc(cc1C)C)C

InChI:

InChI=1/C21H28O/c1-11-9-12(2)19(13(3)10-11)21(22)20-17(7)15(5)14(4)16(6)18(20)8/h9-10,21-22H,1-8H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.381 kcal/mol

Physical Properties
Molecular Weight: 296.454 g/mol	logS: -6.71516	SlogP: 5.33116	Reactive groups: 0

Topological Properties
Globularity: 0.258866	Sterimol/B1: 2.34748	Sterimol/B2: 4.36768	Sterimol/B3: 5.31358
Sterimol/B4: 6.56	Sterimol/L: 13.7515

Surface and Volume Properties
Accessible surface: 522.818	Positive charged surface: 323.359	Negative charged surface: 199.459	Volume: 321.75
Hydrophobic surface: 505.087	Hydrophilic surface: 17.731

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

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.