MMsINC Database Search


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MMsINC code: MMs02326875

Type: Neutral
Formula: C₁₅H₁₈O₃

SMILES:

O(C(=O)CCCCC(=O)c1ccccc1)CC=C

InChI:

InChI=1/C15H18O3/c1-2-12-18-15(17)11-7-6-10-14(16)13-8-4-3-5-9-13/h2-5,8-9H,1,6-7,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6897 kcal/mol

Physical Properties
Molecular Weight: 246.306 g/mol	logS: -2.76157	SlogP: 3.1589	Reactive groups: 1

Topological Properties
Globularity: 0.0129227	Sterimol/B1: 2.10615	Sterimol/B2: 3.17388	Sterimol/B3: 3.97929
Sterimol/B4: 4.01845	Sterimol/L: 19.6095

Surface and Volume Properties
Accessible surface: 534.56	Positive charged surface: 332.261	Negative charged surface: 202.298	Volume: 257.75
Hydrophobic surface: 399.947	Hydrophilic surface: 134.613

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.