MMsINC Database Search


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MMsINC code: MMs02421631

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.541 kcal/mol

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

Topological Properties
Globularity: 0.156067	Sterimol/B1: 2.05113	Sterimol/B2: 3.39598	Sterimol/B3: 3.67437
Sterimol/B4: 7.8555	Sterimol/L: 12.9031

Surface and Volume Properties
Accessible surface: 456.05	Positive charged surface: 283.613	Negative charged surface: 172.438	Volume: 251.125
Hydrophobic surface: 284.486	Hydrophilic surface: 171.564

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.