MMsINC Database Search


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MMsINC code: MMs02419857

Type: Neutral
Formula: C₂₀H₂₆O₂

SMILES:

O(C)c1cc2CCC3C(CCC4(CCC(=O)C34C)C)c2cc1

InChI:

InChI=1/C20H26O2/c1-19-10-8-16-15-6-5-14(22-3)12-13(15)4-7-17(16)20(19,2)18(21)9-11-19/h5-6,12,16-17H,4,7-11H2,1-3H3/t16-,17+,19+,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.371 kcal/mol

Physical Properties
Molecular Weight: 298.426 g/mol	logS: -5.04013	SlogP: 4.51047	Reactive groups: 0

Topological Properties
Globularity: 0.117451	Sterimol/B1: 2.83863	Sterimol/B2: 3.46954	Sterimol/B3: 4.69338
Sterimol/B4: 5.54457	Sterimol/L: 15.2404

Surface and Volume Properties
Accessible surface: 508.684	Positive charged surface: 354.54	Negative charged surface: 154.144	Volume: 306
Hydrophobic surface: 433.197	Hydrophilic surface: 75.487

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.