MMsINC Database Search


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MMsINC code: MMs00839553

Type: Neutral
Formula: C₁₇H₁₃NO₅

SMILES:

O(c1ccc(cc1)C)c1cc2c(cc1)C(=O)N(CC(O)=O)C2=O

InChI:

InChI=1/C17H13NO5/c1-10-2-4-11(5-3-10)23-12-6-7-13-14(8-12)17(22)18(16(13)21)9-15(19)20/h2-8H,9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9872 kcal/mol

Physical Properties
Molecular Weight: 311.293 g/mol	logS: -4.1872	SlogP: 2.46792	Reactive groups: 0

Topological Properties
Globularity: 0.0683784	Sterimol/B1: 2.66345	Sterimol/B2: 3.4263	Sterimol/B3: 4.43856
Sterimol/B4: 6.25279	Sterimol/L: 16.3377

Surface and Volume Properties
Accessible surface: 540.508	Positive charged surface: 299.159	Negative charged surface: 241.348	Volume: 278.375
Hydrophobic surface: 359.039	Hydrophilic surface: 181.469

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00839554
CHEMDIV-ZINC00205636