MMsINC Database Search


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MMsINC code: MMs02218814

Type: Neutral
Formula: C₂₁H₂₆O₂

SMILES:

O1c2c(-c3c(ccc(c3)C)C1(C)C)c(O)cc(c2)CCCCC

InChI:

InChI=1/C21H26O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,22H,5-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9825 kcal/mol

Physical Properties
Molecular Weight: 310.437 g/mol	logS: -7.28523	SlogP: 6.03929	Reactive groups: 0

Topological Properties
Globularity: 0.0479436	Sterimol/B1: 2.66411	Sterimol/B2: 4.21791	Sterimol/B3: 5.03914
Sterimol/B4: 5.49753	Sterimol/L: 17.5303

Surface and Volume Properties
Accessible surface: 595.475	Positive charged surface: 404.214	Negative charged surface: 184.651	Volume: 328.875
Hydrophobic surface: 497.08	Hydrophilic surface: 98.395

Pharmacophoric Properties
Hydrogen bond donors: 1	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.