MMsINC Database Search


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MMsINC code: MMs02249330

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(C(=O)C(O)Cc1ccc(N)cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1682 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.67363	SlogP: 0.73527	Reactive groups: 0

Topological Properties
Globularity: 0.0354102	Sterimol/B1: 2.60665	Sterimol/B2: 2.68462	Sterimol/B3: 3.1995
Sterimol/B4: 5.29978	Sterimol/L: 15.0226

Surface and Volume Properties
Accessible surface: 445.011	Positive charged surface: 296.004	Negative charged surface: 149.007	Volume: 208.375
Hydrophobic surface: 287.765	Hydrophilic surface: 157.246

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.