MMsINC Database Search


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MMsINC code: MMs02110069

Type: Ionized
Formula: C₁₆H₂₁O₅-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5246 kcal/mol

Physical Properties
Molecular Weight: 293.339 g/mol	logS: -3.08949	SlogP: 1.9425	Reactive groups: 1

Topological Properties
Globularity: 0.00936034	Sterimol/B1: 2.38	Sterimol/B2: 2.38891	Sterimol/B3: 3.57214
Sterimol/B4: 4.21543	Sterimol/L: 22.5679

Surface and Volume Properties
Accessible surface: 609.059	Positive charged surface: 395.708	Negative charged surface: 213.351	Volume: 290.125
Hydrophobic surface: 451.512	Hydrophilic surface: 157.547

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02110068
KEYORGANICS-ZINC02383810