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MMsINC code: MMs02185597

Type: Neutral
Formula: C₁₇H₂₆O₃

SMILES:

O=C1/C(/C2CCC1(C)C2(C)C)=C/C(CCCC)C(O)=O

InChI:

InChI=1/C17H26O3/c1-5-6-7-11(15(19)20)10-12-13-8-9-17(4,14(12)18)16(13,2)3/h10-11,13H,5-9H2,1-4H3,(H,19,20)/b12-10+/t11-,13-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8552 kcal/mol

Physical Properties
Molecular Weight: 278.392 g/mol	logS: -4.0241	SlogP: 3.829	Reactive groups: 1

Topological Properties
Globularity: 0.122851	Sterimol/B1: 3.03809	Sterimol/B2: 3.3389	Sterimol/B3: 4.90645
Sterimol/B4: 6.70203	Sterimol/L: 14.8476

Surface and Volume Properties
Accessible surface: 528.931	Positive charged surface: 363.117	Negative charged surface: 165.814	Volume: 292.125
Hydrophobic surface: 346.552	Hydrophilic surface: 182.379

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

MMs02185598
MDPI-ZINC04266272