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MMsINC code: MMs00025089

Type: Neutral
Formula: C₂₁H₃₆O₂

SMILES:

O=C(\C=C(\O)/C1(CCC(C)C1(C)C)C)C1(CCC(C)C1(C)C)C

InChI:

InChI=1/C21H36O2/c1-14-9-11-20(7,18(14,3)4)16(22)13-17(23)21(8)12-10-15(2)19(21,5)6/h13-15,22H,9-12H2,1-8H3/b16-13-/t14-,15-,20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.432 kcal/mol

Physical Properties
Molecular Weight: 320.517 g/mol	logS: -6.27525	SlogP: 5.9222	Reactive groups: 1

Topological Properties
Globularity: 0.159534	Sterimol/B1: 2.92082	Sterimol/B2: 3.29014	Sterimol/B3: 5.17185
Sterimol/B4: 5.17342	Sterimol/L: 14.8038

Surface and Volume Properties
Accessible surface: 552.55	Positive charged surface: 391.66	Negative charged surface: 160.89	Volume: 351
Hydrophobic surface: 407.467	Hydrophilic surface: 145.083

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

MMs00025090
ALFAAESAR-ZINC04807202