MMsINC Database Search


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MMsINC code: MMs01738299

Type: Neutral
Formula: C₁₈H₁₅NO₅

SMILES:

O(C(=O)c1ccccc1NC(=O)/C(/O)=C\C(=O)c1ccccc1)C

InChI:

InChI=1/C18H15NO5/c1-24-18(23)13-9-5-6-10-14(13)19-17(22)16(21)11-15(20)12-7-3-2-4-8-12/h2-11,21H,1H3,(H,19,22)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4039 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -4.24785	SlogP: 2.7365	Reactive groups: 1

Topological Properties
Globularity: 0.0254454	Sterimol/B1: 1.969	Sterimol/B2: 2.24127	Sterimol/B3: 3.85865
Sterimol/B4: 8.69814	Sterimol/L: 17.3045

Surface and Volume Properties
Accessible surface: 573.512	Positive charged surface: 340.081	Negative charged surface: 233.431	Volume: 298.875
Hydrophobic surface: 452.418	Hydrophilic surface: 121.094

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01738302 IBS-ZINC00490778	MMs01738300 IBS-ZINC00490778	MMs01738301 IBS-ZINC00490778
MMs01738303 IBS-ZINC00490778