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MMsINC code: MMs02440744

Type: Neutral
Formula: C₂₀H₃₀O₂

SMILES:

OC(=O)C1(C2CCC3=C(CCC(=C3)C(C)C)C2(CCC1)C)C

InChI:

InChI=1/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-13,17H,5-11H2,1-4H3,(H,21,22)/t17-,19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.28 kcal/mol

Physical Properties
Molecular Weight: 302.458 g/mol	logS: -5.37783	SlogP: 5.3503	Reactive groups: 0

Topological Properties
Globularity: 0.126519	Sterimol/B1: 2.467	Sterimol/B2: 4.03012	Sterimol/B3: 5.07606
Sterimol/B4: 5.35142	Sterimol/L: 14.6555

Surface and Volume Properties
Accessible surface: 526.32	Positive charged surface: 380.826	Negative charged surface: 145.494	Volume: 317.375
Hydrophobic surface: 398.192	Hydrophilic surface: 128.128

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02440745
NCID-ZINC05104407