MMsINC Database Search


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MMsINC code: MMs01792775

Type: Neutral
Formula: C₁₇H₂₄O₂

SMILES:

O(C)c1cccc(C2CC3CCC2(C)C3(C)C)c1O

InChI:

InChI=1/C17H24O2/c1-16(2)11-8-9-17(16,3)13(10-11)12-6-5-7-14(19-4)15(12)18/h5-7,11,13,18H,8-10H2,1-4H3/t11-,13+,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.621 kcal/mol

Physical Properties
Molecular Weight: 260.377 g/mol	logS: -5.66668	SlogP: 4.3306	Reactive groups: 0

Topological Properties
Globularity: 0.188897	Sterimol/B1: 2.47159	Sterimol/B2: 3.55797	Sterimol/B3: 5.19245
Sterimol/B4: 5.2278	Sterimol/L: 13.2992

Surface and Volume Properties
Accessible surface: 457.674	Positive charged surface: 340.121	Negative charged surface: 117.553	Volume: 269.875
Hydrophobic surface: 381.328	Hydrophilic surface: 76.346

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.