MMsINC Database Search


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MMsINC code: MMs02505175

Type: Neutral
Formula: C₂₀H₃₂O₂

SMILES:

O=C1CC2(C(CC(CC2)C(CC(=O)CC(C)C)C)C(=C1)C)C

InChI:

InChI=1/C20H32O2/c1-13(2)8-17(21)9-14(3)16-6-7-20(5)12-18(22)10-15(4)19(20)11-16/h10,13-14,16,19H,6-9,11-12H2,1-5H3/t14-,16+,19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.251 kcal/mol

Physical Properties
Molecular Weight: 304.474 g/mol	logS: -5.70446	SlogP: 4.9695	Reactive groups: 1

Topological Properties
Globularity: 0.0634569	Sterimol/B1: 2.10642	Sterimol/B2: 2.9939	Sterimol/B3: 4.77319
Sterimol/B4: 7.04712	Sterimol/L: 16.3791

Surface and Volume Properties
Accessible surface: 569.678	Positive charged surface: 391.586	Negative charged surface: 178.092	Volume: 332.25
Hydrophobic surface: 439.163	Hydrophilic surface: 130.515

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.