MMsINC Database Search


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MMsINC code: MMs03412945

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(C(=O)c1ccccc1NCCO)CC

InChI:

InChI=1/C11H15NO3/c1-2-15-11(14)9-5-3-4-6-10(9)12-7-8-13/h3-6,12-13H,2,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5412 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.68774	SlogP: 1.2675	Reactive groups: 0

Topological Properties
Globularity: 0.032454	Sterimol/B1: 2.55413	Sterimol/B2: 2.89802	Sterimol/B3: 3.88728
Sterimol/B4: 6.80676	Sterimol/L: 12.8924

Surface and Volume Properties
Accessible surface: 448.798	Positive charged surface: 321.689	Negative charged surface: 127.109	Volume: 207.5
Hydrophobic surface: 336.894	Hydrophilic surface: 111.904

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules: no related molecules available.