MMsINC Database Search


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MMsINC code: MMs00078716

Type: Neutral
Formula: C₁₅H₁₆O₃

SMILES:

O1c2cc(O)c(cc2C2=C(CCC2)C1=O)CCC

InChI:

InChI=1/C15H16O3/c1-2-4-9-7-12-10-5-3-6-11(10)15(17)18-14(12)8-13(9)16/h7-8,16H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1581 kcal/mol

Physical Properties
Molecular Weight: 244.29 g/mol	logS: -4.36049	SlogP: 3.20117	Reactive groups: 0

Topological Properties
Globularity: 0.0430095	Sterimol/B1: 2.48937	Sterimol/B2: 2.58519	Sterimol/B3: 3.24345
Sterimol/B4: 6.46514	Sterimol/L: 13.5524

Surface and Volume Properties
Accessible surface: 465.038	Positive charged surface: 308.475	Negative charged surface: 156.564	Volume: 236.5
Hydrophobic surface: 343.418	Hydrophilic surface: 121.62

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

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.