MMsINC Database Search


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MMsINC code: MMs02326481

Type: Neutral
Formula: C₁₅H₂₀O₄

SMILES:

O(C(CCOC(=O)CC)c1ccccc1)C(=O)CC

InChI:

InChI=1/C15H20O4/c1-3-14(16)18-11-10-13(19-15(17)4-2)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9399 kcal/mol

Physical Properties
Molecular Weight: 264.321 g/mol	logS: -2.79481	SlogP: 3.1197	Reactive groups: 1

Topological Properties
Globularity: 0.0784544	Sterimol/B1: 3.62424	Sterimol/B2: 3.75266	Sterimol/B3: 5.06598
Sterimol/B4: 6.57162	Sterimol/L: 15.4526

Surface and Volume Properties
Accessible surface: 550.259	Positive charged surface: 365.445	Negative charged surface: 184.813	Volume: 268.75
Hydrophobic surface: 446.199	Hydrophilic surface: 104.06

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

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.