MMsINC Database Search


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MMsINC code: MMs02282926

Type: Neutral
Formula: C₁₆H₂₀O₄

SMILES:

O(C(=O)c1ccccc1C(OCC)=O)C1CCCCC1

InChI:

InChI=1/C16H20O4/c1-2-19-15(17)13-10-6-7-11-14(13)16(18)20-12-8-4-3-5-9-12/h6-7,10-12H,2-5,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8132 kcal/mol

Physical Properties
Molecular Weight: 276.332 g/mol	logS: -3.94669	SlogP: 3.3528	Reactive groups: 0

Topological Properties
Globularity: 0.0719128	Sterimol/B1: 2.54183	Sterimol/B2: 2.8421	Sterimol/B3: 4.35541
Sterimol/B4: 9.28362	Sterimol/L: 14.6758

Surface and Volume Properties
Accessible surface: 544.9	Positive charged surface: 378.964	Negative charged surface: 165.935	Volume: 273.5
Hydrophobic surface: 475.028	Hydrophilic surface: 69.872

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.