MMsINC Database Search


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MMsINC code: MMs01871638

Type: Neutral
Formula: C₁₀H₉NO₃

SMILES:

Oc1c2c([nH]cc2CC(O)=O)ccc1

InChI:

InChI=1/C10H9NO3/c12-8-3-1-2-7-10(8)6(5-11-7)4-9(13)14/h1-3,5,11-12H,4H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4289 kcal/mol

Physical Properties
Molecular Weight: 191.186 g/mol	logS: -1.3437	SlogP: 1.50057	Reactive groups: 0

Topological Properties
Globularity: 0.0949384	Sterimol/B1: 3.07922	Sterimol/B2: 3.11037	Sterimol/B3: 3.51171
Sterimol/B4: 5.08697	Sterimol/L: 11.4073

Surface and Volume Properties
Accessible surface: 372.546	Positive charged surface: 220.624	Negative charged surface: 148.34	Volume: 173.125
Hydrophobic surface: 199.358	Hydrophilic surface: 173.188

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01871639
IBS-ZINC03882078