MMsINC Database Search


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MMsINC code: MMs02339531

Type: Neutral
Formula: C₁₆H₂₂O₄

SMILES:

O(C(=O)C(C(C)c1ccccc1)CC(OCC)=O)CC

InChI:

InChI=1/C16H22O4/c1-4-19-15(17)11-14(16(18)20-5-2)12(3)13-9-7-6-8-10-13/h6-10,12,14H,4-5,11H2,1-3H3/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9263 kcal/mol

Physical Properties
Molecular Weight: 278.348 g/mol	logS: -3.04429	SlogP: 2.9226	Reactive groups: 1

Topological Properties
Globularity: 0.125751	Sterimol/B1: 3.6177	Sterimol/B2: 3.82217	Sterimol/B3: 4.05703
Sterimol/B4: 9.24376	Sterimol/L: 13.8121

Surface and Volume Properties
Accessible surface: 553.521	Positive charged surface: 375.308	Negative charged surface: 178.213	Volume: 284.5
Hydrophobic surface: 440.55	Hydrophilic surface: 112.971

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

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.