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MMsINC code: MMs01724776

Type: Neutral
Formula: C₁₈H₂₂O₃

SMILES:

O(C)c1cc2c(cc(cc2)C(C(C(O)=O)(C)C)CC)cc1

InChI:

InChI=1/C18H22O3/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15(21-4)9-8-12(13)10-14/h6-11,16H,5H2,1-4H3,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9952 kcal/mol

Physical Properties
Molecular Weight: 286.371 g/mol	logS: -4.65991	SlogP: 4.4528	Reactive groups: 0

Topological Properties
Globularity: 0.132723	Sterimol/B1: 2.42458	Sterimol/B2: 2.87541	Sterimol/B3: 5.18801
Sterimol/B4: 8.21707	Sterimol/L: 15.3531

Surface and Volume Properties
Accessible surface: 517.409	Positive charged surface: 350.342	Negative charged surface: 158.598	Volume: 289.625
Hydrophobic surface: 389.28	Hydrophilic surface: 128.129

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

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

MMs01724777
FDA-ZINC00000478