MMsINC Database Search


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MMsINC code: MMs03129205

Type: Neutral
Formula: C₂₀H₂₆O₂

SMILES:

O(C)c1c2CCC3=C(CCC4CC(O)CCC34C)c2ccc1

InChI:

InChI=1/C20H26O2/c1-20-11-10-14(21)12-13(20)6-7-16-15-4-3-5-19(22-2)17(15)8-9-18(16)20/h3-5,13-14,21H,6-12H2,1-2H3/t13-,14-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.056 kcal/mol

Physical Properties
Molecular Weight: 298.426 g/mol	logS: -4.38558	SlogP: 4.35607	Reactive groups: 0

Topological Properties
Globularity: 0.189326	Sterimol/B1: 2.15623	Sterimol/B2: 4.25404	Sterimol/B3: 4.70452
Sterimol/B4: 7.1508	Sterimol/L: 13.3818

Surface and Volume Properties
Accessible surface: 516.276	Positive charged surface: 386.721	Negative charged surface: 129.555	Volume: 307
Hydrophobic surface: 444.492	Hydrophilic surface: 71.784

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.