MMsINC Database Search


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MMsINC code: MMs02285222

Type: Neutral
Formula: C₁₅H₁₄N₂O₇

SMILES:

O=C1N(CC(=O)NC(CCC(O)=O)C(O)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C15H14N2O7/c18-11(16-10(15(23)24)5-6-12(19)20)7-17-13(21)8-3-1-2-4-9(8)14(17)22/h1-4,10H,5-7H2,(H,16,18)(H,19,20)(H,23,24)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3973 kcal/mol

Physical Properties
Molecular Weight: 334.284 g/mol	logS: -2.18267	SlogP: -0.2832	Reactive groups: 0

Topological Properties
Globularity: 0.0512511	Sterimol/B1: 2.21105	Sterimol/B2: 3.70751	Sterimol/B3: 4.67699
Sterimol/B4: 6.38312	Sterimol/L: 16.8065

Surface and Volume Properties
Accessible surface: 563.996	Positive charged surface: 315.806	Negative charged surface: 248.19	Volume: 282.375
Hydrophobic surface: 266.678	Hydrophilic surface: 297.318

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02285223
NCID-ZINC01643983