MMsINC Database Search


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MMsINC code: MMs03286839

Type: Neutral
Formula: C₂₁H₃₀O

SMILES:

O=C(\C=C(\C=C/C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)/C)C

InChI:

InChI=1/C21H30O/c1-16(9-7-10-17(2)15-19(4)22)12-13-20-18(3)11-8-14-21(20,5)6/h7,9-10,12-13,15H,8,11,14H2,1-6H3/b10-7-,13-12+,16-9+,17-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.983 kcal/mol

Physical Properties
Molecular Weight: 298.47 g/mol	logS: -7.9403	SlogP: 6.107	Reactive groups: 1

Topological Properties
Globularity: 0.15175	Sterimol/B1: 2.41653	Sterimol/B2: 3.38527	Sterimol/B3: 5.78215
Sterimol/B4: 6.3902	Sterimol/L: 16.1071

Surface and Volume Properties
Accessible surface: 600.393	Positive charged surface: 409.571	Negative charged surface: 190.822	Volume: 341.25
Hydrophobic surface: 537.274	Hydrophilic surface: 63.119

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.