MMsINC Database Search


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MMsINC code: MMs00469845

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)=100.2 kcal/mol

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

Topological Properties
Globularity: 0.10486	Sterimol/B1: 2.56758	Sterimol/B2: 4.52919	Sterimol/B3: 4.89925
Sterimol/B4: 5.1613	Sterimol/L: 15.6307

Surface and Volume Properties
Accessible surface: 557.183	Positive charged surface: 408.538	Negative charged surface: 148.645	Volume: 334.375
Hydrophobic surface: 464.077	Hydrophilic surface: 93.106

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.