MMsINC Database Search


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MMsINC code: MMs01291025

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(C(=O)c1cc(CO)c(nc1C)C)CC

InChI:

InChI=1/C11H15NO3/c1-4-15-11(14)10-5-9(6-13)7(2)12-8(10)3/h5,13H,4,6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.077 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.23348	SlogP: 1.63384	Reactive groups: 0

Topological Properties
Globularity: 0.0292973	Sterimol/B1: 2.48811	Sterimol/B2: 2.58067	Sterimol/B3: 3.94229
Sterimol/B4: 6.69585	Sterimol/L: 13.1867

Surface and Volume Properties
Accessible surface: 437.238	Positive charged surface: 318.842	Negative charged surface: 118.396	Volume: 207.75
Hydrophobic surface: 324.882	Hydrophilic surface: 112.356

Pharmacophoric Properties
Hydrogen bond donors: 1	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.