MMsINC Database Search


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MMsINC code: MMs00409980

Type: Neutral
Formula: C₁₇H₁₄N₂O₄

SMILES:

o1c2cc(NC(=O)CCC(O)=O)ccc2nc1-c1ccccc1

InChI:

InChI=1/C17H14N2O4/c20-15(8-9-16(21)22)18-12-6-7-13-14(10-12)23-17(19-13)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5327 kcal/mol

Physical Properties
Molecular Weight: 310.309 g/mol	logS: -4.66232	SlogP: 3.2981	Reactive groups: 0

Topological Properties
Globularity: 0.0117791	Sterimol/B1: 2.62882	Sterimol/B2: 3.11381	Sterimol/B3: 3.58846
Sterimol/B4: 4.78362	Sterimol/L: 20.5326

Surface and Volume Properties
Accessible surface: 568.927	Positive charged surface: 333.998	Negative charged surface: 234.93	Volume: 283
Hydrophobic surface: 388.924	Hydrophilic surface: 180.003

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

MMs00409981
ASINEX-ZINC04945047