MMsINC Database Search


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MMsINC code: MMs00439008

Type: Neutral
Formula: C₁₀H₁₁NO₃

SMILES:

O1CCOc2c1cc(cc2)/C(=N/O)/C

InChI:

InChI=1/C10H11NO3/c1-7(11-12)8-2-3-9-10(6-8)14-5-4-13-9/h2-3,6,12H,4-5H2,1H3/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6278 kcal/mol

Physical Properties
Molecular Weight: 193.202 g/mol	logS: -1.76197	SlogP: 1.656	Reactive groups: 0

Topological Properties
Globularity: 0.061135	Sterimol/B1: 2.62572	Sterimol/B2: 3.37492	Sterimol/B3: 3.72209
Sterimol/B4: 5.18261	Sterimol/L: 12.1666

Surface and Volume Properties
Accessible surface: 388.725	Positive charged surface: 273.674	Negative charged surface: 115.051	Volume: 181.125
Hydrophobic surface: 294.274	Hydrophilic surface: 94.451

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.