MMsINC Database Search


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MMsINC code: MMs03272385

Type: Neutral
Formula: C₁₇H₂₆O₂

SMILES:

O1c2c(cc(O)c(c2)C(C)C)C(CC1(C)C)C(C)C

InChI:

InChI=1/C17H26O2/c1-10(2)12-8-16-13(7-15(12)18)14(11(3)4)9-17(5,6)19-16/h7-8,10-11,14,18H,9H2,1-6H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4081 kcal/mol

Physical Properties
Molecular Weight: 262.393 g/mol	logS: -4.84994	SlogP: 4.8163	Reactive groups: 0

Topological Properties
Globularity: 0.150321	Sterimol/B1: 2.0841	Sterimol/B2: 4.484	Sterimol/B3: 4.9544
Sterimol/B4: 5.54476	Sterimol/L: 12.8641

Surface and Volume Properties
Accessible surface: 511.283	Positive charged surface: 360.021	Negative charged surface: 151.262	Volume: 286.125
Hydrophobic surface: 350.999	Hydrophilic surface: 160.284

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