MMsINC Database Search


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MMsINC code: MMs00945398

Type: Neutral
Formula: C₂₀H₃₆O₂

SMILES:

OC1(CCC2C(CCCC2(C)C)(C)C1CC\C(=C/CO)\C)C

InChI:

InChI=1/C20H36O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h10,16-17,21-22H,6-9,11-14H2,1-5H3/b15-10+/t16-,17+,19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.384 kcal/mol

Physical Properties
Molecular Weight: 308.506 g/mol	logS: -5.59623	SlogP: 4.6988	Reactive groups: 0

Topological Properties
Globularity: 0.133785	Sterimol/B1: 2.49379	Sterimol/B2: 3.41662	Sterimol/B3: 5.14188
Sterimol/B4: 6.64758	Sterimol/L: 15.4521

Surface and Volume Properties
Accessible surface: 551.061	Positive charged surface: 400.427	Negative charged surface: 150.634	Volume: 339.5
Hydrophobic surface: 385.052	Hydrophilic surface: 166.009

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.