MMsINC Database Search


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MMsINC code: MMs00767269

Type: Ionized
Formula: C₁₆H₁₈NO₅-

SMILES:

O(C(=O)C)c1cc(C(=O)[O-])c(NC(=O)C2CCCCC2)cc1

InChI:

InChI=1/C16H19NO5/c1-10(18)22-12-7-8-14(13(9-12)16(20)21)17-15(19)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4624 kcal/mol

Physical Properties
Molecular Weight: 304.322 g/mol	logS: -4.02486	SlogP: 1.4942	Reactive groups: 0

Topological Properties
Globularity: 0.0435389	Sterimol/B1: 3.02867	Sterimol/B2: 3.40151	Sterimol/B3: 3.60451
Sterimol/B4: 5.77501	Sterimol/L: 17.2895

Surface and Volume Properties
Accessible surface: 547.429	Positive charged surface: 332.446	Negative charged surface: 214.983	Volume: 282.25
Hydrophobic surface: 402.358	Hydrophilic surface: 145.071

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00767268
CHEMBRIDGE-ZINC04278525