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MMsINC code: MMs02898670

Type: Neutral
Formula: C₁₇H₂₂O₃

SMILES:

O(C(C)C)c1ccc(cc1)C1C\C(\CCC1)=C\C(O)=O

InChI:

InChI=1/C17H22O3/c1-12(2)20-16-8-6-14(7-9-16)15-5-3-4-13(10-15)11-17(18)19/h6-9,11-12,15H,3-5,10H2,1-2H3,(H,18,19)/b13-11-/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8859 kcal/mol

Physical Properties
Molecular Weight: 274.36 g/mol	logS: -4.39399	SlogP: 4.1424	Reactive groups: 0

Topological Properties
Globularity: 0.0647035	Sterimol/B1: 3.22633	Sterimol/B2: 4.15387	Sterimol/B3: 4.26028
Sterimol/B4: 6.12544	Sterimol/L: 15.5027

Surface and Volume Properties
Accessible surface: 536.354	Positive charged surface: 356.567	Negative charged surface: 179.787	Volume: 281
Hydrophobic surface: 393.426	Hydrophilic surface: 142.928

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

MMs02898673
PUBCHEM-ZINC02546352