MMsINC Database Search


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MMsINC code: MMs01326513

Type: Neutral
Formula: C₁₅H₂₀O₃

SMILES:

O(C(=O)C(CC)CC)CC(=O)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6188 kcal/mol

Physical Properties
Molecular Weight: 248.322 g/mol	logS: -4.01322	SlogP: 3.15712	Reactive groups: 0

Topological Properties
Globularity: 0.0282139	Sterimol/B1: 2.42979	Sterimol/B2: 2.88688	Sterimol/B3: 3.54118
Sterimol/B4: 6.34375	Sterimol/L: 16.3116

Surface and Volume Properties
Accessible surface: 520.226	Positive charged surface: 336.299	Negative charged surface: 183.926	Volume: 261.875
Hydrophobic surface: 416.52	Hydrophilic surface: 103.706

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.