MMsINC Database Search


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MMsINC code: MMs02179590

Type: Neutral
Formula: C₁₉H₂₆O₂

SMILES:

O(CC1(CCC(C)C1(C)C)C)C(=O)\C=C\c1ccccc1

InChI:

InChI=1/C19H26O2/c1-15-12-13-19(4,18(15,2)3)14-21-17(20)11-10-16-8-6-5-7-9-16/h5-11,15H,12-14H2,1-4H3/b11-10+/t15-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.269 kcal/mol

Physical Properties
Molecular Weight: 286.415 g/mol	logS: -5.67901	SlogP: 4.7054	Reactive groups: 0

Topological Properties
Globularity: 0.0520579	Sterimol/B1: 2.95174	Sterimol/B2: 3.81379	Sterimol/B3: 4.25077
Sterimol/B4: 4.59809	Sterimol/L: 17.8181

Surface and Volume Properties
Accessible surface: 560.985	Positive charged surface: 344.854	Negative charged surface: 216.131	Volume: 309.375
Hydrophobic surface: 463.95	Hydrophilic surface: 97.035

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.