MMsINC Database Search


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MMsINC code: MMs00089428

Type: Neutral
Formula: C₁₆H₁₁NO₄

SMILES:

O=C1N(Cc2ccccc2)C(=O)c2c1cc(cc2)C(O)=O

InChI:

InChI=1/C16H11NO4/c18-14-12-7-6-11(16(20)21)8-13(12)15(19)17(14)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5295 kcal/mol

Physical Properties
Molecular Weight: 281.267 g/mol	logS: -3.67203	SlogP: 2.4474	Reactive groups: 0

Topological Properties
Globularity: 0.098912	Sterimol/B1: 2.30703	Sterimol/B2: 3.54729	Sterimol/B3: 4.8142
Sterimol/B4: 5.48288	Sterimol/L: 14.994

Surface and Volume Properties
Accessible surface: 491.1	Positive charged surface: 261.271	Negative charged surface: 229.829	Volume: 253.75
Hydrophobic surface: 317.486	Hydrophilic surface: 173.614

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

MMs00089429
ASINEX-ZINC00194139