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MMsINC code: MMs01358384

Type: Neutral
Formula: C₁₁H₁₂NO₃-

SMILES:

O=C(NCCC(=O)[O-])c1cc(ccc1)C

InChI:

InChI=1/C11H13NO3/c1-8-3-2-4-9(7-8)11(15)12-6-5-10(13)14/h2-4,7H,5-6H2,1H3,(H,12,15)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2874 kcal/mol

Physical Properties
Molecular Weight: 206.221 g/mol	logS: -2.14314	SlogP: -0.13518	Reactive groups: 0

Topological Properties
Globularity: 0.0209905	Sterimol/B1: 2.38723	Sterimol/B2: 2.64387	Sterimol/B3: 2.83043
Sterimol/B4: 5.52773	Sterimol/L: 14.7904

Surface and Volume Properties
Accessible surface: 430.731	Positive charged surface: 241.026	Negative charged surface: 189.705	Volume: 199
Hydrophobic surface: 285.655	Hydrophilic surface: 145.076

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

MMs01358385
ENAMINE-ZINC03300693