MMsINC Database Search


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MMsINC code: MMs02390549

Type: Neutral
Formula: C₂₀H₂₆O₂

SMILES:

Oc1cc2CCC3C4CCC(C(=O)C)C4(CCC3c2cc1)C

InChI:

InChI=1/C20H26O2/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18-,19+,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.726 kcal/mol

Physical Properties
Molecular Weight: 298.426 g/mol	logS: -5.76992	SlogP: 4.45347	Reactive groups: 0

Topological Properties
Globularity: 0.0863752	Sterimol/B1: 2.5282	Sterimol/B2: 3.01538	Sterimol/B3: 3.75428
Sterimol/B4: 6.41912	Sterimol/L: 15.2034

Surface and Volume Properties
Accessible surface: 510.62	Positive charged surface: 345.422	Negative charged surface: 165.198	Volume: 307.875
Hydrophobic surface: 419.724	Hydrophilic surface: 90.896

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.