MMsINC Database Search


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MMsINC code: MMs02421632

Type: Neutral
Formula: C₁₅H₂₀O₃

SMILES:

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

InChI:

InChI=1/C15H20O3/c1-9-4-5-13-11(3)15(17)18-14(13)8-10(2)7-12(16)6-9/h6,8,12-14,16H,3-5,7H2,1-2H3/b9-6-,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)=114.465 kcal/mol

Physical Properties
Molecular Weight: 248.322 g/mol	logS: -2.30765	SlogP: 2.5216	Reactive groups: 0

Topological Properties
Globularity: 0.190502	Sterimol/B1: 2.04513	Sterimol/B2: 3.28754	Sterimol/B3: 3.68191
Sterimol/B4: 7.85483	Sterimol/L: 12.2836

Surface and Volume Properties
Accessible surface: 448.086	Positive charged surface: 290.884	Negative charged surface: 157.202	Volume: 249.875
Hydrophobic surface: 294.926	Hydrophilic surface: 153.16

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.