MMsINC Database Search


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MMsINC code: MMs03247573

Type: Ionized
Formula: C₁₆H₂₁O₅-

SMILES:

O(C1(O)CCCCC1O)c1ccc(cc1)C(C(=O)[O-])(C)C

InChI:

InChI=1/C16H22O5/c1-15(2,14(18)19)11-6-8-12(9-7-11)21-16(20)10-4-3-5-13(16)17/h6-9,13,17,20H,3-5,10H2,1-2H3,(H,18,19)/p-1/t13-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.929 kcal/mol

Physical Properties
Molecular Weight: 293.339 g/mol	logS: -2.73692	SlogP: 0.7164	Reactive groups: 0

Topological Properties
Globularity: 0.0866928	Sterimol/B1: 2.351	Sterimol/B2: 2.90299	Sterimol/B3: 4.5526
Sterimol/B4: 5.46946	Sterimol/L: 15.0493

Surface and Volume Properties
Accessible surface: 518.434	Positive charged surface: 341.028	Negative charged surface: 177.407	Volume: 282.75
Hydrophobic surface: 355.689	Hydrophilic surface: 162.745

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs03247572
PUBCHEM-ZINC05357724