MMsINC Database Search


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MMsINC code: MMs03651674

Type: Neutral
Formula: C₂₀H₃₀O₂

SMILES:

OC1CCC(C)(C)C(\C=C\C(=C/C=C\C(=C\CO)\C)\C)=C1C

InChI:

InChI=1/C20H30O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,19,21-22H,11,13-14H2,1-5H3/b8-6-,10-9+,15-7+,16-12-/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3732 kcal/mol

Physical Properties
Molecular Weight: 302.458 g/mol	logS: -6.06079	SlogP: 4.4811	Reactive groups: 0

Topological Properties
Globularity: 0.143413	Sterimol/B1: 3.02968	Sterimol/B2: 3.14452	Sterimol/B3: 5.99781
Sterimol/B4: 6.36628	Sterimol/L: 15.404

Surface and Volume Properties
Accessible surface: 597.65	Positive charged surface: 417.954	Negative charged surface: 179.696	Volume: 337.5
Hydrophobic surface: 447.916	Hydrophilic surface: 149.734

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

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.