MMsINC Database Search


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MMsINC code: MMs03247771

Type: Neutral
Formula: C₁₇H₂₄O₂

SMILES:

O(C(=O)c1ccccc1)C1CC(CCC1C(C)C)C

InChI:

InChI=1/C17H24O2/c1-12(2)15-10-9-13(3)11-16(15)19-17(18)14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3/t13-,15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4201 kcal/mol

Physical Properties
Molecular Weight: 260.377 g/mol	logS: -4.98518	SlogP: 4.3042	Reactive groups: 0

Topological Properties
Globularity: 0.138958	Sterimol/B1: 2.32464	Sterimol/B2: 3.0581	Sterimol/B3: 4.39956
Sterimol/B4: 7.89766	Sterimol/L: 14.2372

Surface and Volume Properties
Accessible surface: 509.664	Positive charged surface: 331.385	Negative charged surface: 178.279	Volume: 279.75
Hydrophobic surface: 434.72	Hydrophilic surface: 74.944

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.