MMsINC Database Search


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MMsINC code: MMs03229945

Type: Neutral
Formula: C₂₀H₂₆O₃

SMILES:

O1CC23C(CCC2C2C(CC3)C3(C(=CC(=O)CC3)CC2)C)C1=O

InChI:

InChI=1/C20H26O3/c1-19-8-6-13(21)10-12(19)2-3-14-15(19)7-9-20-11-23-18(22)17(20)5-4-16(14)20/h10,14-17H,2-9,11H2,1H3/t14-,15-,16+,17+,19+,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.417 kcal/mol

Physical Properties
Molecular Weight: 314.425 g/mol	logS: -4.96634	SlogP: 3.6714	Reactive groups: 1

Topological Properties
Globularity: 0.264021	Sterimol/B1: 2.18192	Sterimol/B2: 4.08542	Sterimol/B3: 4.34259
Sterimol/B4: 6.39977	Sterimol/L: 14.4698

Surface and Volume Properties
Accessible surface: 490.093	Positive charged surface: 327.672	Negative charged surface: 162.421	Volume: 303.125
Hydrophobic surface: 363.319	Hydrophilic surface: 126.774

Pharmacophoric Properties
Hydrogen bond donors: 0	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.