MMsINC Database Search


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MMsINC code: MMs00929896

Type: Neutral
Formula: C₁₅H₂₀O₄

SMILES:

o1cccc1C(OC1CC2C(CC1(O)C)C2(C)C)=O

InChI:

InChI=1/C15H20O4/c1-14(2)9-7-12(15(3,17)8-10(9)14)19-13(16)11-5-4-6-18-11/h4-6,9-10,12,17H,7-8H2,1-3H3/t9-,10+,12-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6342 kcal/mol

Physical Properties
Molecular Weight: 264.321 g/mol	logS: -4.04239	SlogP: 2.622	Reactive groups: 0

Topological Properties
Globularity: 0.100722	Sterimol/B1: 2.56208	Sterimol/B2: 3.20626	Sterimol/B3: 4.04771
Sterimol/B4: 6.60883	Sterimol/L: 14.7868

Surface and Volume Properties
Accessible surface: 489.029	Positive charged surface: 299.994	Negative charged surface: 189.035	Volume: 258.25
Hydrophobic surface: 402.483	Hydrophilic surface: 86.546

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.