MMsINC Database Search


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MMsINC code: MMs03379553

Type: Neutral
Formula: C₂₀H₃₀O₂

SMILES:

OC1CC(C)(C)C(\C=C\C(=C/C=C\C(=C\CO)\C)\C)=C(C1)C

InChI:

InChI=1/C20H30O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-11,18,21-22H,12-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11-/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8485 kcal/mol

Physical Properties
Molecular Weight: 302.458 g/mol	logS: -5.74094	SlogP: 4.4811	Reactive groups: 0

Topological Properties
Globularity: 0.129148	Sterimol/B1: 2.39078	Sterimol/B2: 3.21115	Sterimol/B3: 5.82485
Sterimol/B4: 6.23108	Sterimol/L: 16.1676

Surface and Volume Properties
Accessible surface: 602.146	Positive charged surface: 423.391	Negative charged surface: 178.755	Volume: 336.5
Hydrophobic surface: 445.443	Hydrophilic surface: 156.703

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.