MMsINC Database Search


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MMsINC code: MMs00540407

Type: Neutral
Formula: C₂₀H₂₆O₂

SMILES:

OC1(CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C)C#C

InChI:

InChI=1/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18+,19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2867 kcal/mol

Physical Properties
Molecular Weight: 298.426 g/mol	logS: -4.8675	SlogP: 3.49251	Reactive groups: 1

Topological Properties
Globularity: 0.1602	Sterimol/B1: 2.02592	Sterimol/B2: 4.41348	Sterimol/B3: 4.8488
Sterimol/B4: 5.93603	Sterimol/L: 13.9982

Surface and Volume Properties
Accessible surface: 509.286	Positive charged surface: 333.537	Negative charged surface: 175.749	Volume: 307.125
Hydrophobic surface: 406.975	Hydrophilic surface: 102.311

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.