MMsINC Database Search


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MMsINC code: MMs02217302

Type: Neutral
Formula: C₁₇H₂₄O₂

SMILES:

O(C(=O)c1ccccc1)C1CCC(CC1)C(CC)C

InChI:

InChI=1/C17H24O2/c1-3-13(2)14-9-11-16(12-10-14)19-17(18)15-7-5-4-6-8-15/h4-8,13-14,16H,3,9-12H2,1-2H3/t13-,14-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5349 kcal/mol

Physical Properties
Molecular Weight: 260.377 g/mol	logS: -5.29863	SlogP: 4.4483	Reactive groups: 0

Topological Properties
Globularity: 0.121786	Sterimol/B1: 2.26861	Sterimol/B2: 2.59668	Sterimol/B3: 4.77227
Sterimol/B4: 6.77802	Sterimol/L: 14.7939

Surface and Volume Properties
Accessible surface: 517.918	Positive charged surface: 342.619	Negative charged surface: 175.299	Volume: 279.5
Hydrophobic surface: 450.448	Hydrophilic surface: 67.47

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

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.