MMsINC Database Search


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MMsINC code: MMs00999777

Type: Neutral
Formula: C₁₇H₁₄N₂O₄

SMILES:

O(C)c1ccccc1CC1=Nc2cc(ccc2NC1=O)C(O)=O

InChI:

InChI=1/C17H14N2O4/c1-23-15-5-3-2-4-10(15)8-14-16(20)19-12-7-6-11(17(21)22)9-13(12)18-14/h2-7,9H,8H2,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0037 kcal/mol

Physical Properties
Molecular Weight: 310.309 g/mol	logS: -4.0406	SlogP: 2.66067	Reactive groups: 0

Topological Properties
Globularity: 0.197621	Sterimol/B1: 2.43778	Sterimol/B2: 4.55248	Sterimol/B3: 6.39537
Sterimol/B4: 7.39887	Sterimol/L: 12.8463

Surface and Volume Properties
Accessible surface: 538.969	Positive charged surface: 345.758	Negative charged surface: 193.211	Volume: 280.875
Hydrophobic surface: 366.864	Hydrophilic surface: 172.105

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00999778
CHEMDIV-ZINC06720484