MMsINC Database Search


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MMsINC code: MMs03275752

Type: Neutral
Formula: C₂₀H₂₆O₂

SMILES:

Oc1cc2c(cc1C(C)C)C(=O)C=C1C(CCCC12C)(C)C

InChI:

InChI=1/C20H26O2/c1-12(2)13-9-14-15(10-16(13)21)20(5)8-6-7-19(3,4)18(20)11-17(14)22/h9-12,21H,6-8H2,1-5H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.16 kcal/mol

Physical Properties
Molecular Weight: 298.426 g/mol	logS: -6.84157	SlogP: 5.1061	Reactive groups: 1

Topological Properties
Globularity: 0.146857	Sterimol/B1: 2.41056	Sterimol/B2: 3.28085	Sterimol/B3: 5.39381
Sterimol/B4: 5.63598	Sterimol/L: 14.346

Surface and Volume Properties
Accessible surface: 524.772	Positive charged surface: 344.884	Negative charged surface: 179.888	Volume: 310.75
Hydrophobic surface: 356.665	Hydrophilic surface: 168.107

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.