MMsINC Database Search


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MMsINC code: MMs00988296

Type: Neutral
Formula: C₁₅H₁₂N₂O₅

SMILES:

OC(=O)c1ncccc1C(=O)NCc1ccc(cc1)C(O)=O

InChI:

InChI=1/C15H12N2O5/c18-13(11-2-1-7-16-12(11)15(21)22)17-8-9-3-5-10(6-4-9)14(19)20/h1-7H,8H2,(H,17,18)(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2643 kcal/mol

Physical Properties
Molecular Weight: 300.27 g/mol	logS: -2.13249	SlogP: 1.6744	Reactive groups: 0

Topological Properties
Globularity: 0.0649478	Sterimol/B1: 2.5295	Sterimol/B2: 3.51486	Sterimol/B3: 3.82421
Sterimol/B4: 6.85714	Sterimol/L: 15.5606

Surface and Volume Properties
Accessible surface: 527.178	Positive charged surface: 305.546	Negative charged surface: 221.633	Volume: 264.25
Hydrophobic surface: 285.754	Hydrophilic surface: 241.424

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs00988297
CHEMDIV-ZINC05077575