MMsINC Database Search


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MMsINC code: MMs02385208

Type: Neutral
Formula: C₂₀H₃₀O₂

SMILES:

OC(=O)C1(C2CCC=3C(CCC(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/h12,16-17H,5-11H2,1-4H3,(H,21,22)/t16-,17-,19+,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=482.273 kcal/mol

Physical Properties
Molecular Weight: 302.458 g/mol	logS: -5.69128	SlogP: 5.3503	Reactive groups: 0

Topological Properties
Globularity: 0.201566	Sterimol/B1: 3.62909	Sterimol/B2: 4.3614	Sterimol/B3: 5.03449
Sterimol/B4: 5.3567	Sterimol/L: 13.5442

Surface and Volume Properties
Accessible surface: 504.948	Positive charged surface: 358.494	Negative charged surface: 146.454	Volume: 309.875
Hydrophobic surface: 424.621	Hydrophilic surface: 80.327

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: no related molecules available.