MMsINC Database Search


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MMsINC code: MMs02110068

Type: Neutral
Formula: C₁₆H₂₂O₅

SMILES:

O(CCCCCCOC(=O)CC)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H22O5/c1-2-15(17)21-12-6-4-3-5-11-20-14-9-7-13(8-10-14)16(18)19/h7-10H,2-6,11-12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.667 kcal/mol

Physical Properties
Molecular Weight: 294.347 g/mol	logS: -2.82904	SlogP: 3.2772	Reactive groups: 1

Topological Properties
Globularity: 0.00897931	Sterimol/B1: 2.37556	Sterimol/B2: 2.37618	Sterimol/B3: 3.65266
Sterimol/B4: 4.40373	Sterimol/L: 22.4284

Surface and Volume Properties
Accessible surface: 608.52	Positive charged surface: 420.74	Negative charged surface: 187.781	Volume: 294.125
Hydrophobic surface: 447.042	Hydrophilic surface: 161.478

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

MMs02110069
KEYORGANICS-ZINC02383810