MMsINC Database Search


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MMsINC code: MMs00502750

Type: Neutral
Formula: C₂₀H₂₈O₃

SMILES:

Oc1c(cc(cc1C(C)(C)C)C=C(C(=O)C)C(=O)C)C(C)(C)C

InChI:

InChI=1/C20H28O3/c1-12(21)15(13(2)22)9-14-10-16(19(3,4)5)18(23)17(11-14)20(6,7)8/h9-11,23H,1-8H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.338 kcal/mol

Physical Properties
Molecular Weight: 316.441 g/mol	logS: -5.60158	SlogP: 4.5486	Reactive groups: 1

Topological Properties
Globularity: 0.108439	Sterimol/B1: 3.39706	Sterimol/B2: 4.05814	Sterimol/B3: 4.94545
Sterimol/B4: 5.85755	Sterimol/L: 14.2483

Surface and Volume Properties
Accessible surface: 551.45	Positive charged surface: 339.472	Negative charged surface: 211.978	Volume: 332.125
Hydrophobic surface: 380.467	Hydrophilic surface: 170.983

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.