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MMsINC code: MMs03520803

Type: Neutral
Formula: C₁₉H₂₄O₄

SMILES:

O=C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C(O)=O

InChI:

InChI=1/C19H24O4/c1-18-8-7-15-13(14(18)4-5-16(18)21)3-2-11-10-12(20)6-9-19(11,15)17(22)23/h10,13-15H,2-9H2,1H3,(H,22,23)/t13-,14-,15-,18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.491 kcal/mol

Physical Properties
Molecular Weight: 316.397 g/mol	logS: -3.08654	SlogP: 3.1521	Reactive groups: 1

Topological Properties
Globularity: 0.202015	Sterimol/B1: 3.15945	Sterimol/B2: 3.3683	Sterimol/B3: 4.88127
Sterimol/B4: 5.6662	Sterimol/L: 13.861

Surface and Volume Properties
Accessible surface: 488.61	Positive charged surface: 314.096	Negative charged surface: 174.513	Volume: 297.5
Hydrophobic surface: 332.361	Hydrophilic surface: 156.249

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03520804
PUBCHEM-ZINC06067842