MMsINC Database Search


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MMsINC code: MMs00829205

Type: Neutral
Formula: C₁₂H₁₁NO₄

SMILES:

OC(=O)c1n(c2c(cccc2)c1CC(O)=O)C

InChI:

InChI=1/C12H11NO4/c1-13-9-5-3-2-4-7(9)8(6-10(14)15)11(13)12(16)17/h2-5H,6H2,1H3,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3066 kcal/mol

Physical Properties
Molecular Weight: 233.223 g/mol	logS: -1.72198	SlogP: 1.86277	Reactive groups: 0

Topological Properties
Globularity: 0.082145	Sterimol/B1: 2.18178	Sterimol/B2: 3.01099	Sterimol/B3: 3.1547
Sterimol/B4: 7.44062	Sterimol/L: 11.2835

Surface and Volume Properties
Accessible surface: 420.703	Positive charged surface: 261.42	Negative charged surface: 155.384	Volume: 209.25
Hydrophobic surface: 250.463	Hydrophilic surface: 170.24

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00829206
CHEMDIV-ZINC00013230