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MMsINC code: MMs00462011

Type: Neutral
Formula: C₂₀H₃₀O₂

SMILES:

OC(=O)C1(C2CCC=3C(CC=C(C=3)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/h6,12-13,16-17H,5,7-11H2,1-4H3,(H,21,22)/t16-,17+,19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9551 kcal/mol

Physical Properties
Molecular Weight: 302.458 g/mol	logS: -5.56265	SlogP: 5.2062	Reactive groups: 0

Topological Properties
Globularity: 0.158258	Sterimol/B1: 2.95378	Sterimol/B2: 3.77339	Sterimol/B3: 5.02832
Sterimol/B4: 5.02953	Sterimol/L: 14.4621

Surface and Volume Properties
Accessible surface: 520.635	Positive charged surface: 367.384	Negative charged surface: 153.251	Volume: 318.875
Hydrophobic surface: 366.329	Hydrophilic surface: 154.306

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs00462012
AURORAFEINCHEMIE-ZINC04027028