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MMsINC code: MMs03336767

Type: Tautomer
Formula: C₁₁H₁₃NO₃

SMILES:

O(C(=O)\C=C(/OCC)\N)c1ccccc1

InChI:

InChI=1/C11H13NO3/c1-2-14-10(12)8-11(13)15-9-6-4-3-5-7-9/h3-8H,2,12H2,1H3/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6528 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -2.3978	SlogP: 1.4286	Reactive groups: 0

Topological Properties
Globularity: 0.0766036	Sterimol/B1: 1.969	Sterimol/B2: 3.232	Sterimol/B3: 3.93536
Sterimol/B4: 6.53379	Sterimol/L: 13.1074

Surface and Volume Properties
Accessible surface: 445.409	Positive charged surface: 287.201	Negative charged surface: 158.208	Volume: 202.5
Hydrophobic surface: 341.328	Hydrophilic surface: 104.081

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs03336766
PUBCHEM-ZINC05650478