MMsINC Database Search


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MMsINC code: MMs02328767

Type: Ionized
Formula: C₁₈H₁₆NO₅-

SMILES:

O(C)c1cccc(OC)c1\C=C(/NC(=O)c1ccccc1)\C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.343 kcal/mol

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

Topological Properties
Globularity: 0.356267	Sterimol/B1: 1.98456	Sterimol/B2: 4.3256	Sterimol/B3: 5.70299
Sterimol/B4: 8.55956	Sterimol/L: 13.0766

Surface and Volume Properties
Accessible surface: 576.902	Positive charged surface: 348.915	Negative charged surface: 227.987	Volume: 307.25
Hydrophobic surface: 458.955	Hydrophilic surface: 117.947

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

search links for this molecule:

Parent related molecule:

MMs02328766
NCID-ZINC01698475