MMsINC Database Search


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MMsINC code: MMs02251839

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

Oc1ccccc1\C=N\C(CO)(CO)C

InChI:

InChI=1/C11H15NO3/c1-11(7-13,8-14)12-6-9-4-2-3-5-10(9)15/h2-6,13-15H,7-8H2,1H3/b12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4348 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.04594	SlogP: 0.5544	Reactive groups: 0

Topological Properties
Globularity: 0.12273	Sterimol/B1: 2.37894	Sterimol/B2: 2.89686	Sterimol/B3: 4.82066
Sterimol/B4: 5.79887	Sterimol/L: 13.1053

Surface and Volume Properties
Accessible surface: 430.998	Positive charged surface: 305.984	Negative charged surface: 125.014	Volume: 206.375
Hydrophobic surface: 284.571	Hydrophilic surface: 146.427

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.