MMsINC Database Search


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MMsINC code: MMs03464267

Type: Neutral
Formula: C₁₈H₂₄O₃

SMILES:

OC1C2C(=C(CCC=C)C3(CC3)C(=C)C2O)C(=O)C1(C)C

InChI:

InChI=1/C18H24O3/c1-5-6-7-11-12-13(16(21)17(3,4)15(12)20)14(19)10(2)18(11)8-9-18/h5,13-14,16,19,21H,1-2,6-9H2,3-4H3/t13-,14+,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8217 kcal/mol

Physical Properties
Molecular Weight: 288.387 g/mol	logS: -3.21144	SlogP: 2.5461	Reactive groups: 1

Topological Properties
Globularity: 0.175868	Sterimol/B1: 2.4358	Sterimol/B2: 4.88509	Sterimol/B3: 5.42259
Sterimol/B4: 7.30094	Sterimol/L: 11.3968

Surface and Volume Properties
Accessible surface: 506.536	Positive charged surface: 304.768	Negative charged surface: 201.767	Volume: 297.625
Hydrophobic surface: 269.388	Hydrophilic surface: 237.148

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.