MMsINC Database Search


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MMsINC code: MMs03419423

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

Oc1ccccc1CNCC(OCC)=O

InChI:

InChI=1/C11H15NO3/c1-2-15-11(14)8-12-7-9-5-3-4-6-10(9)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)=47.1498 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.49881	SlogP: 1.3113	Reactive groups: 1

Topological Properties
Globularity: 0.0636391	Sterimol/B1: 2.92101	Sterimol/B2: 3.47589	Sterimol/B3: 3.75794
Sterimol/B4: 3.98553	Sterimol/L: 15.5946

Surface and Volume Properties
Accessible surface: 460.834	Positive charged surface: 315.816	Negative charged surface: 145.018	Volume: 210.375
Hydrophobic surface: 331.163	Hydrophilic surface: 129.671

Pharmacophoric Properties
Hydrogen bond donors: 2	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.