MMsINC Database Search


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MMsINC code: MMs00050344

Type: Neutral
Formula: C₁₆H₂₂O₄

SMILES:

O(CCCCCC)c1ccc(cc1)C(=O)CCC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.776 kcal/mol

Physical Properties
Molecular Weight: 278.348 g/mol	logS: -3.57449	SlogP: 3.6932	Reactive groups: 0

Topological Properties
Globularity: 0.0111607	Sterimol/B1: 2.37521	Sterimol/B2: 2.37566	Sterimol/B3: 3.58907
Sterimol/B4: 5.94325	Sterimol/L: 20.414

Surface and Volume Properties
Accessible surface: 578.893	Positive charged surface: 396.058	Negative charged surface: 182.834	Volume: 282.625
Hydrophobic surface: 420.236	Hydrophilic surface: 158.657

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00050345
APOLLO-ZINC02144855