MMsINC Database Search


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MMsINC code: MMs01244502

Type: Neutral
Formula: C₁₆H₁₈O₃

SMILES:

O1c2c(C3=C(CCC3)C1=O)c(OCCC)cc(c2)C

InChI:

InChI=1/C16H18O3/c1-3-7-18-13-8-10(2)9-14-15(13)11-5-4-6-12(11)16(17)19-14/h8-9H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0616 kcal/mol

Physical Properties
Molecular Weight: 258.317 g/mol	logS: -4.58481	SlogP: 3.64032	Reactive groups: 0

Topological Properties
Globularity: 0.0389165	Sterimol/B1: 2.58917	Sterimol/B2: 2.66056	Sterimol/B3: 2.90269
Sterimol/B4: 8.79182	Sterimol/L: 12.9438

Surface and Volume Properties
Accessible surface: 494.095	Positive charged surface: 337.652	Negative charged surface: 156.442	Volume: 258
Hydrophobic surface: 408.677	Hydrophilic surface: 85.418

Pharmacophoric Properties
Hydrogen bond donors: 0	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.