MMsINC Database Search


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MMsINC code: MMs00867495

Type: Neutral
Formula: C₂₁H₃₀O₂

SMILES:

O(C(=O)C1(C2CCc3c(ccc(c3)C(C)C)C2(CCC1)C)C)C

InChI:

InChI=1/C21H30O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7848 kcal/mol

Physical Properties
Molecular Weight: 314.469 g/mol	logS: -6.46384	SlogP: 4.99327	Reactive groups: 0

Topological Properties
Globularity: 0.118728	Sterimol/B1: 2.09878	Sterimol/B2: 3.69296	Sterimol/B3: 5.4731
Sterimol/B4: 5.47312	Sterimol/L: 16.5393

Surface and Volume Properties
Accessible surface: 564.481	Positive charged surface: 420.824	Negative charged surface: 143.658	Volume: 333.875
Hydrophobic surface: 475.362	Hydrophilic surface: 89.119

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.