MMsINC Database Search


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MMsINC code: MMs02759928

Type: Neutral
Formula: C₁₈H₂₆O₂

SMILES:

O(C(=O)C1(CCCCC1)C(C)(C)C)c1cc(ccc1)C

InChI:

InChI=1/C18H26O2/c1-14-9-8-10-15(13-14)20-16(19)18(17(2,3)4)11-6-5-7-12-18/h8-10,13H,5-7,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.961 kcal/mol

Physical Properties
Molecular Weight: 274.404 g/mol	logS: -5.80691	SlogP: 4.89702	Reactive groups: 0

Topological Properties
Globularity: 0.213751	Sterimol/B1: 3.13898	Sterimol/B2: 3.50082	Sterimol/B3: 5.17044
Sterimol/B4: 6.52088	Sterimol/L: 13.1856

Surface and Volume Properties
Accessible surface: 506.041	Positive charged surface: 333.729	Negative charged surface: 172.312	Volume: 294
Hydrophobic surface: 449.613	Hydrophilic surface: 56.428

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

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.