MMsINC Database Search


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MMsINC code: MMs02405321

Type: Neutral
Formula: C₁₉H₃₂O₃

SMILES:

O(C(=O)CCCCCCCCC1(CC=C(C=C1)C(O)C)C)C

InChI:

InChI=1/C19H32O3/c1-16(20)17-11-14-19(2,15-12-17)13-9-7-5-4-6-8-10-18(21)22-3/h11-12,14,16,20H,4-10,13,15H2,1-3H3/t16-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5584 kcal/mol

Physical Properties
Molecular Weight: 308.462 g/mol	logS: -5.24898	SlogP: 4.5536	Reactive groups: 1

Topological Properties
Globularity: 0.0279832	Sterimol/B1: 2.30256	Sterimol/B2: 2.39473	Sterimol/B3: 4.46659
Sterimol/B4: 5.83705	Sterimol/L: 22.7916

Surface and Volume Properties
Accessible surface: 650.228	Positive charged surface: 505.996	Negative charged surface: 144.231	Volume: 341
Hydrophobic surface: 504.802	Hydrophilic surface: 145.426

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

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: no related molecules available.