MMsINC Database Search


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MMsINC code: MMs02276890

Type: Neutral
Formula: C₂₀H₃₈O₂

SMILES:

OC1C(CC(CC1(C)C)(C)C)C1CC(CC(C)(C)C1O)(C)C

InChI:

InChI=1/C20H38O2/c1-17(2)9-13(15(21)19(5,6)11-17)14-10-18(3,4)12-20(7,8)16(14)22/h13-16,21-22H,9-12H2,1-8H3/t13-,14+,15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.831 kcal/mol

Physical Properties
Molecular Weight: 310.522 g/mol	logS: -4.74482	SlogP: 4.633	Reactive groups: 0

Topological Properties
Globularity: 0.251479	Sterimol/B1: 2.29133	Sterimol/B2: 4.26607	Sterimol/B3: 5.00377
Sterimol/B4: 6.46683	Sterimol/L: 12.4812

Surface and Volume Properties
Accessible surface: 543.642	Positive charged surface: 397.679	Negative charged surface: 145.963	Volume: 346.5
Hydrophobic surface: 369.928	Hydrophilic surface: 173.714

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.