MMsINC Database Search


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MMsINC code: MMs02543990

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

O(C)c1ccc(cc1)\C=N\C(OCC)=O

InChI:

InChI=1/C11H13NO3/c1-3-15-11(13)12-8-9-4-6-10(14-2)7-5-9/h4-8H,3H2,1-2H3/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0269 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -2.32748	SlogP: 2.2706	Reactive groups: 0

Topological Properties
Globularity: 0.0102063	Sterimol/B1: 2.16397	Sterimol/B2: 2.37491	Sterimol/B3: 2.37608
Sterimol/B4: 5.67378	Sterimol/L: 16.2982

Surface and Volume Properties
Accessible surface: 450.69	Positive charged surface: 315.871	Negative charged surface: 134.819	Volume: 205.375
Hydrophobic surface: 342.613	Hydrophilic surface: 108.077

Pharmacophoric Properties
Hydrogen bond donors: 0	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.