MMsINC Database Search


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MMsINC code: MMs02443050

Type: Neutral
Formula: C₁₅H₂₀O₃

SMILES:

O1C2\C=C(/CC\C=C(\CC(O)C2C(=C)C1=O)/C)\C

InChI:

InChI=1/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5-,10-8+/t12-,13+,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.31 kcal/mol

Physical Properties
Molecular Weight: 248.322 g/mol	logS: -2.30125	SlogP: 2.5216	Reactive groups: 0

Topological Properties
Globularity: 0.180843	Sterimol/B1: 2.35855	Sterimol/B2: 2.78289	Sterimol/B3: 4.33308
Sterimol/B4: 8.01	Sterimol/L: 12.2535

Surface and Volume Properties
Accessible surface: 439.894	Positive charged surface: 275.154	Negative charged surface: 164.74	Volume: 248.5
Hydrophobic surface: 300.927	Hydrophilic surface: 138.967

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.