MMsINC Database Search


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MMsINC code: MMs00080053

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(CC)c1ccc(cc1)C(N)CC(O)=O

InChI:

InChI=1/C11H15NO3/c1-2-15-9-5-3-8(4-6-9)10(12)7-11(13)14/h3-6,10H,2,7,12H2,1H3,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9769 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.30515	SlogP: 1.6553	Reactive groups: 0

Topological Properties
Globularity: 0.0689674	Sterimol/B1: 3.071	Sterimol/B2: 3.11682	Sterimol/B3: 4.09334
Sterimol/B4: 4.33092	Sterimol/L: 15.0661

Surface and Volume Properties
Accessible surface: 441.409	Positive charged surface: 293.356	Negative charged surface: 148.053	Volume: 206.125
Hydrophobic surface: 268.03	Hydrophilic surface: 173.379

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.