MMsINC Database Search


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MMsINC code: MMs01238023

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

O(C)c1cc(ccc1OC)\C=N\O

InChI:

InChI=1/C9H11NO3/c1-12-8-4-3-7(6-10-11)5-9(8)13-2/h3-6,11H,1-2H3/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2707 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -1.30697	SlogP: 1.5119	Reactive groups: 0

Topological Properties
Globularity: 0.0201294	Sterimol/B1: 2.16728	Sterimol/B2: 2.37296	Sterimol/B3: 2.37848
Sterimol/B4: 7.36223	Sterimol/L: 12.6296

Surface and Volume Properties
Accessible surface: 397.217	Positive charged surface: 299.453	Negative charged surface: 97.7639	Volume: 172.375
Hydrophobic surface: 282.951	Hydrophilic surface: 114.266

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.