MMsINC Database Search


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MMsINC code: MMs01243548

Type: Ionized
Formula: C₁₈H₁₆NO₅-

SMILES:

O(C)c1cc(ccc1OC)\C=C(/NC(=O)c1ccccc1)\C(=O)[O-]

InChI:

InChI=1/C18H17NO5/c1-23-15-9-8-12(11-16(15)24-2)10-14(18(21)22)19-17(20)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,19,20)(H,21,22)/p-1/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.142 kcal/mol

Physical Properties
Molecular Weight: 326.328 g/mol	logS: -4.22733	SlogP: 1.2246	Reactive groups: 0

Topological Properties
Globularity: 0.2587	Sterimol/B1: 2.37312	Sterimol/B2: 3.41981	Sterimol/B3: 7.11035
Sterimol/B4: 8.44562	Sterimol/L: 13.691

Surface and Volume Properties
Accessible surface: 579.398	Positive charged surface: 350.78	Negative charged surface: 228.618	Volume: 309.125
Hydrophobic surface: 451.501	Hydrophilic surface: 127.897

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01243547
ENAMINE-ZINC01711112