MMsINC Database Search


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MMsINC code: MMs00739220

Type: Neutral
Formula: C₁₈H₁₄N₂O₄

SMILES:

O=C\1N(NC(=O)/C/1=C/c1ccc(cc1)C(OC)=O)c1ccccc1

InChI:

InChI=1/C18H14N2O4/c1-24-18(23)13-9-7-12(8-10-13)11-15-16(21)19-20(17(15)22)14-5-3-2-4-6-14/h2-11H,1H3,(H,19,21)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.201 kcal/mol

Physical Properties
Molecular Weight: 322.32 g/mol	logS: -4.57935	SlogP: 1.9346	Reactive groups: 0

Topological Properties
Globularity: 0.0247941	Sterimol/B1: 2.48519	Sterimol/B2: 2.76899	Sterimol/B3: 3.28762
Sterimol/B4: 8.32753	Sterimol/L: 16.5545

Surface and Volume Properties
Accessible surface: 564.86	Positive charged surface: 329.541	Negative charged surface: 235.32	Volume: 294.75
Hydrophobic surface: 436.584	Hydrophilic surface: 128.276

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.