MMsINC Database Search


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MMsINC code: MMs02865108

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9975 kcal/mol

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

Topological Properties
Globularity: 0.0850709	Sterimol/B1: 3.04387	Sterimol/B2: 3.71345	Sterimol/B3: 3.73237
Sterimol/B4: 8.23731	Sterimol/L: 15.8359

Surface and Volume Properties
Accessible surface: 541.62	Positive charged surface: 360.738	Negative charged surface: 180.882	Volume: 268.875
Hydrophobic surface: 443.852	Hydrophilic surface: 97.768

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.