MMsINC Database Search


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MMsINC code: MMs00111723

Type: Neutral
Formula: C₁₁H₁₂NO₃+

SMILES:

o1c2c([n+](CCC(O)=O)c1C)cccc2

InChI:

InChI=1/C11H11NO3/c1-8-12(7-6-11(13)14)9-4-2-3-5-10(9)15-8/h2-5H,6-7H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4598 kcal/mol

Physical Properties
Molecular Weight: 206.221 g/mol	logS: -1.75456	SlogP: 1.76982	Reactive groups: 0

Topological Properties
Globularity: 0.0696136	Sterimol/B1: 2.2589	Sterimol/B2: 2.78679	Sterimol/B3: 2.92226
Sterimol/B4: 7.14829	Sterimol/L: 12.6167

Surface and Volume Properties
Accessible surface: 408.467	Positive charged surface: 246.377	Negative charged surface: 162.09	Volume: 196.25
Hydrophobic surface: 278.248	Hydrophilic surface: 130.219

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

MMs00111724
ASINEX-ZINC00294892