MMsINC Database Search


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MMsINC code: MMs02421634

Type: Neutral
Formula: C₁₅H₂₀O₃

SMILES:

O1C2\C=C(\C)/C(O)C\C=C(\CCC2C(=C)C1=O)/C

InChI:

InChI=1/C15H20O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5-,10-8+/t12-,13+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.102 kcal/mol

Physical Properties
Molecular Weight: 248.322 g/mol	logS: -1.9942	SlogP: 2.5216	Reactive groups: 0

Topological Properties
Globularity: 0.163946	Sterimol/B1: 2.05621	Sterimol/B2: 3.53766	Sterimol/B3: 3.69429
Sterimol/B4: 7.85641	Sterimol/L: 12.5266

Surface and Volume Properties
Accessible surface: 452.004	Positive charged surface: 283.587	Negative charged surface: 168.417	Volume: 249.625
Hydrophobic surface: 281.849	Hydrophilic surface: 170.155

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.