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MMsINC code: MMs03862822

Type: Neutral
Formula: C₁₉H₂₆O₃

SMILES:

O=C1CCC2C3C(C4CCC(C(O)=O)C4(CC3)C)CCC2=C1

InChI:

InChI=1/C19H26O3/c1-19-9-8-14-13-5-3-12(20)10-11(13)2-4-15(14)16(19)6-7-17(19)18(21)22/h10,13-17H,2-9H2,1H3,(H,21,22)/t13-,14+,15+,16+,17-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.735 kcal/mol

Physical Properties
Molecular Weight: 302.414 g/mol	logS: -5.15751	SlogP: 3.829	Reactive groups: 1

Topological Properties
Globularity: 0.163133	Sterimol/B1: 2.02131	Sterimol/B2: 3.8818	Sterimol/B3: 4.83281
Sterimol/B4: 5.88895	Sterimol/L: 13.9834

Surface and Volume Properties
Accessible surface: 496.819	Positive charged surface: 342.601	Negative charged surface: 154.218	Volume: 298.5
Hydrophobic surface: 356.047	Hydrophilic surface: 140.772

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03862823
PUBCHEM-ZINC06795283