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MMsINC code: MMs02426690

Type: Neutral
Formula: C₁₇H₂₂O₃

SMILES:

O=C1CCC=2C(=C1)C1(C(CC=2)C(CCC1)(C(O)=O)C)C

InChI:

InChI=1/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h5,10,14H,3-4,6-9H2,1-2H3,(H,19,20)/t14-,16+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.175 kcal/mol

Physical Properties
Molecular Weight: 274.36 g/mol	logS: -3.20622	SlogP: 3.5031	Reactive groups: 1

Topological Properties
Globularity: 0.516059	Sterimol/B1: 2.09009	Sterimol/B2: 2.91186	Sterimol/B3: 5.73865
Sterimol/B4: 6.04714	Sterimol/L: 10.8781

Surface and Volume Properties
Accessible surface: 440.093	Positive charged surface: 297.463	Negative charged surface: 142.63	Volume: 264
Hydrophobic surface: 294.407	Hydrophilic surface: 145.686

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

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

MMs02426691
NCID-ZINC05004466