MMsINC Database Search


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MMsINC code: MMs03651676

Type: Neutral
Formula: C₂₀H₂₈O₂

SMILES:

O=C1C=CC(C)(C)C(\C=C\C(=C/C=C/C(=C\CO)/C)\C)C1C

InChI:

InChI=1/C20H28O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-13,17-18,21H,14H2,1-5H3/b8-6+,10-9+,15-7+,16-12+/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8576 kcal/mol

Physical Properties
Molecular Weight: 300.442 g/mol	logS: -6.00477	SlogP: 4.4011	Reactive groups: 1

Topological Properties
Globularity: 0.0672847	Sterimol/B1: 2.29092	Sterimol/B2: 3.6848	Sterimol/B3: 4.90375
Sterimol/B4: 6.57149	Sterimol/L: 18.2516

Surface and Volume Properties
Accessible surface: 613.308	Positive charged surface: 375.292	Negative charged surface: 238.016	Volume: 333.5
Hydrophobic surface: 437.347	Hydrophilic surface: 175.961

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.