MMsINC Database Search


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MMsINC code: MMs00450427

Type: Neutral
Formula: C₂₀H₃₂O

SMILES:

O=C1C2(C3(CC1(CC3)C)C1(C(CC2)C(CCC1)(C)C)C)C

InChI:

InChI=1/C20H32O/c1-16(2)8-6-9-18(4)14(16)7-10-19(5)15(21)17(3)11-12-20(18,19)13-17/h14H,6-13H2,1-5H3/t14-,17-,18+,19+,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.585 kcal/mol

Physical Properties
Molecular Weight: 288.475 g/mol	logS: -6.40649	SlogP: 5.3784	Reactive groups: 0

Topological Properties
Globularity: 0.408947	Sterimol/B1: 3.37112	Sterimol/B2: 4.21016	Sterimol/B3: 4.70405
Sterimol/B4: 5.06925	Sterimol/L: 11.9118

Surface and Volume Properties
Accessible surface: 473.727	Positive charged surface: 324.407	Negative charged surface: 149.321	Volume: 311.25
Hydrophobic surface: 364.469	Hydrophilic surface: 109.258

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.