MMsINC Database Search


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MMsINC code: MMs00360286

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(C(=O)C(N)C(O)c1ccccc1)CC

InChI:

InChI=1/C11H15NO3/c1-2-15-11(14)9(12)10(13)8-6-4-3-5-7-8/h3-7,9-10,13H,2,12H2,1H3/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6869 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.58264	SlogP: 0.7059	Reactive groups: 0

Topological Properties
Globularity: 0.0611722	Sterimol/B1: 2.8536	Sterimol/B2: 2.92298	Sterimol/B3: 3.32558
Sterimol/B4: 4.9466	Sterimol/L: 14.4135

Surface and Volume Properties
Accessible surface: 438.088	Positive charged surface: 279.689	Negative charged surface: 158.398	Volume: 206.25
Hydrophobic surface: 303.951	Hydrophilic surface: 134.137

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.