MMsINC Database Search


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MMsINC code: MMs00118622

Type: Neutral
Formula: C₁₉H₁₁NO₅

SMILES:

Oc1ccc(N2C(=O)c3c4c(cccc4c(cc3)C(O)=O)C2=O)cc1

InChI:

InChI=1/C19H11NO5/c21-11-6-4-10(5-7-11)20-17(22)14-3-1-2-12-13(19(24)25)8-9-15(16(12)14)18(20)23/h1-9,21H,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.885 kcal/mol

Physical Properties
Molecular Weight: 333.299 g/mol	logS: -5.24392	SlogP: 3.0442	Reactive groups: 0

Topological Properties
Globularity: 0.0445336	Sterimol/B1: 2.45347	Sterimol/B2: 3.50568	Sterimol/B3: 3.68744
Sterimol/B4: 7.34481	Sterimol/L: 16.7646

Surface and Volume Properties
Accessible surface: 522.15	Positive charged surface: 275.546	Negative charged surface: 235.774	Volume: 288.125
Hydrophobic surface: 326.815	Hydrophilic surface: 195.335

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

MMs00118623
ASINEX-ZINC00323369