MMsINC Database Search


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MMsINC code: MMs03217608

Type: Neutral
Formula: C₉H₉NO₃

SMILES:

O1C2C1c1ncccc1C(O)C2O

InChI:

InChI=1/C9H9NO3/c11-6-4-2-1-3-10-5(4)8-9(13-8)7(6)12/h1-3,6-9,11-12H/t6-,7-,8+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9195 kcal/mol

Physical Properties
Molecular Weight: 179.175 g/mol	logS: -0.26202	SlogP: 0.1204	Reactive groups: 1

Topological Properties
Globularity: 0.146732	Sterimol/B1: 2.93221	Sterimol/B2: 3.15952	Sterimol/B3: 3.75275
Sterimol/B4: 5.02258	Sterimol/L: 10.322

Surface and Volume Properties
Accessible surface: 345.394	Positive charged surface: 238.707	Negative charged surface: 106.687	Volume: 159.5
Hydrophobic surface: 218.325	Hydrophilic surface: 127.069

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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: no related molecules available.