MMsINC Database Search


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MMsINC code: MMs03379552

Type: Neutral
Formula: C₂₀H₂₈O₂

SMILES:

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

InChI:

InChI=1/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/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)=104.831 kcal/mol

Physical Properties
Molecular Weight: 300.442 g/mol	logS: -5.97603	SlogP: 4.6877	Reactive groups: 1

Topological Properties
Globularity: 0.115207	Sterimol/B1: 2.34272	Sterimol/B2: 2.51632	Sterimol/B3: 6.20218
Sterimol/B4: 6.28238	Sterimol/L: 15.7988

Surface and Volume Properties
Accessible surface: 584.411	Positive charged surface: 384.187	Negative charged surface: 200.224	Volume: 328.5
Hydrophobic surface: 434.228	Hydrophilic surface: 150.183

Pharmacophoric Properties
Hydrogen bond donors: 1	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.