MMsINC Database Search


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MMsINC code: MMs02366898

Type: Neutral
Formula: C₂₁H₃₀O₂

SMILES:

O=C1CCC2(C(=CCC3C4CCC(=O)C4(CCC23)C)C1(C)C)C

InChI:

InChI=1/C21H30O2/c1-19(2)16-7-5-13-14-6-8-18(23)21(14,4)11-9-15(13)20(16,3)12-10-17(19)22/h7,13-15H,5-6,8-12H2,1-4H3/t13-,14-,15-,20+,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.869 kcal/mol

Physical Properties
Molecular Weight: 314.469 g/mol	logS: -4.1285	SlogP: 4.7235	Reactive groups: 0

Topological Properties
Globularity: 0.149855	Sterimol/B1: 2.24227	Sterimol/B2: 3.52165	Sterimol/B3: 3.88104
Sterimol/B4: 6.31357	Sterimol/L: 13.9486

Surface and Volume Properties
Accessible surface: 499.833	Positive charged surface: 333.857	Negative charged surface: 165.976	Volume: 322.25
Hydrophobic surface: 366.928	Hydrophilic surface: 132.905

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.