MMsINC Database Search


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MMsINC code: MMs02864595

Type: Neutral
Formula: C₁₅H₂₀O₄

SMILES:

O(C(C(COC(=O)C)(C)C)c1ccccc1)C(=O)C

InChI:

InChI=1/C15H20O4/c1-11(16)18-10-15(3,4)14(19-12(2)17)13-8-6-5-7-9-13/h5-9,14H,10H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2233 kcal/mol

Physical Properties
Molecular Weight: 264.321 g/mol	logS: -2.79481	SlogP: 2.9756	Reactive groups: 0

Topological Properties
Globularity: 0.154191	Sterimol/B1: 2.47881	Sterimol/B2: 3.38755	Sterimol/B3: 4.09932
Sterimol/B4: 7.77602	Sterimol/L: 14.6609

Surface and Volume Properties
Accessible surface: 508.857	Positive charged surface: 307.102	Negative charged surface: 201.755	Volume: 265.375
Hydrophobic surface: 414.262	Hydrophilic surface: 94.595

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.