MMsINC Database Search


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MMsINC code: MMs00128247

Type: Neutral
Formula: C₁₁H₉NO₃

SMILES:

O(CC(O)=O)c1c2ncccc2ccc1

InChI:

InChI=1/C11H9NO3/c13-10(14)7-15-9-5-1-3-8-4-2-6-12-11(8)9/h1-6H,7H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6449 kcal/mol

Physical Properties
Molecular Weight: 203.197 g/mol	logS: -2.01964	SlogP: 1.6982	Reactive groups: 0

Topological Properties
Globularity: 0.00775521	Sterimol/B1: 2.37464	Sterimol/B2: 2.37547	Sterimol/B3: 2.55908
Sterimol/B4: 7.22243	Sterimol/L: 12.9738

Surface and Volume Properties
Accessible surface: 400.35	Positive charged surface: 242.606	Negative charged surface: 152.208	Volume: 187.375
Hydrophobic surface: 272.86	Hydrophilic surface: 127.49

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

MMs00128248
ASINEX-ZINC00400088