MMsINC Database Search


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MMsINC code: MMs02540552

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

O1c2c(cccc2)/C(=N\CCO)/C=C1O

InChI:

InChI=1/C11H11NO3/c13-6-5-12-9-7-11(14)15-10-4-2-1-3-8(9)10/h1-4,7,13-14H,5-6H2/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.85 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -2.33731	SlogP: 1.2598	Reactive groups: 0

Topological Properties
Globularity: 0.0439828	Sterimol/B1: 2.5398	Sterimol/B2: 2.92959	Sterimol/B3: 3.06215
Sterimol/B4: 7.66478	Sterimol/L: 12.2239

Surface and Volume Properties
Accessible surface: 410.628	Positive charged surface: 278.853	Negative charged surface: 131.775	Volume: 193.25
Hydrophobic surface: 295.824	Hydrophilic surface: 114.804

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.