MMsINC Database Search


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MMsINC code: MMs00879213

Type: Neutral
Formula: C₁₆H₂₂O₄

SMILES:

O(C(=O)c1cc(C)c(cc1)C)C(C(OCCCC)=O)C

InChI:

InChI=1/C16H22O4/c1-5-6-9-19-15(17)13(4)20-16(18)14-8-7-11(2)12(3)10-14/h7-8,10,13H,5-6,9H2,1-4H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9284 kcal/mol

Physical Properties
Molecular Weight: 278.348 g/mol	logS: -4.49403	SlogP: 3.19204	Reactive groups: 0

Topological Properties
Globularity: 0.0327106	Sterimol/B1: 2.74913	Sterimol/B2: 3.86273	Sterimol/B3: 4.38139
Sterimol/B4: 4.56721	Sterimol/L: 19.0641

Surface and Volume Properties
Accessible surface: 577.21	Positive charged surface: 377.834	Negative charged surface: 199.376	Volume: 288.25
Hydrophobic surface: 468.086	Hydrophilic surface: 109.124

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.