MMsINC Database Search


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MMsINC code: MMs00018608

Type: Neutral
Formula: C₁₅H₉NO₄

SMILES:

OC(=O)c1c2c(nc3c1cccc3)c(ccc2)C(O)=O

InChI:

InChI=1/C15H9NO4/c17-14(18)10-6-3-5-9-12(15(19)20)8-4-1-2-7-11(8)16-13(9)10/h1-7H,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1388 kcal/mol

Physical Properties
Molecular Weight: 267.24 g/mol	logS: -3.7589	SlogP: 2.7844	Reactive groups: 0

Topological Properties
Globularity: 0.0150605	Sterimol/B1: 2.81324	Sterimol/B2: 2.92603	Sterimol/B3: 3.84936
Sterimol/B4: 6.42661	Sterimol/L: 12.6703

Surface and Volume Properties
Accessible surface: 449.966	Positive charged surface: 226.327	Negative charged surface: 212.568	Volume: 232.375
Hydrophobic surface: 260.914	Hydrophilic surface: 189.052

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00018609
ACROSORGANICS-ZINC04811501