MMsINC Database Search


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MMsINC code: MMs03445080

Type: Neutral
Formula: C₁₇H₂₆O₂

SMILES:

O1C(=O)C2(C(CC1CC)C(=CC1C2CCCC1)C)C

InChI:

InChI=1/C17H26O2/c1-4-13-10-15-11(2)9-12-7-5-6-8-14(12)17(15,3)16(18)19-13/h9,12-15H,4-8,10H2,1-3H3/t12-,13+,14-,15+,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.451 kcal/mol

Physical Properties
Molecular Weight: 262.393 g/mol	logS: -3.93407	SlogP: 4.1007	Reactive groups: 0

Topological Properties
Globularity: 0.13545	Sterimol/B1: 2.90469	Sterimol/B2: 2.90502	Sterimol/B3: 3.73015
Sterimol/B4: 7.05187	Sterimol/L: 13.0124

Surface and Volume Properties
Accessible surface: 471.419	Positive charged surface: 346.008	Negative charged surface: 125.411	Volume: 275.875
Hydrophobic surface: 389.507	Hydrophilic surface: 81.912

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.