MMsINC Database Search


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MMsINC code: MMs00020115

Type: Neutral
Formula: C₁₂H₉NO₃

SMILES:

OC(=O)c1c2c(cccc2C(=O)N)ccc1

InChI:

InChI=1/C12H9NO3/c13-11(14)8-5-1-3-7-4-2-6-9(10(7)8)12(15)16/h1-6H,(H2,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0076 kcal/mol

Physical Properties
Molecular Weight: 215.208 g/mol	logS: -3.48428	SlogP: 1.6369	Reactive groups: 0

Topological Properties
Globularity: 0.0729052	Sterimol/B1: 2.5146	Sterimol/B2: 2.68326	Sterimol/B3: 3.06037
Sterimol/B4: 7.50959	Sterimol/L: 10.3246

Surface and Volume Properties
Accessible surface: 381.983	Positive charged surface: 209.398	Negative charged surface: 160.933	Volume: 191.375
Hydrophobic surface: 233.689	Hydrophilic surface: 148.294

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00020116
ALFAAESAR-ZINC00156339