MMsINC Database Search


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MMsINC code: MMs03145717

Type: Neutral
Formula: C₉H₉NO₃

SMILES:

O1c2c(N(O)C(=O)C1C)cccc2

InChI:

InChI=1/C9H9NO3/c1-6-9(11)10(12)7-4-2-3-5-8(7)13-6/h2-6,12H,1H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9816 kcal/mol

Physical Properties
Molecular Weight: 179.175 g/mol	logS: -1.91679	SlogP: 1.1897	Reactive groups: 0

Topological Properties
Globularity: 0.034386	Sterimol/B1: 2.55645	Sterimol/B2: 3.06532	Sterimol/B3: 3.22508
Sterimol/B4: 5.63989	Sterimol/L: 10.9953

Surface and Volume Properties
Accessible surface: 354.572	Positive charged surface: 210.139	Negative charged surface: 144.433	Volume: 161.375
Hydrophobic surface: 245.27	Hydrophilic surface: 109.302

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.