MMsINC Database Search


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MMsINC code: MMs00483888

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(Cc1ccccc1)C(=O)C(N)C(O)C

InChI:

InChI=1/C11H15NO3/c1-8(13)10(12)11(14)15-7-9-5-3-2-4-6-9/h2-6,8,10,13H,7,12H2,1H3/t8-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7621 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.58264	SlogP: 0.7043	Reactive groups: 0

Topological Properties
Globularity: 0.0922349	Sterimol/B1: 2.5378	Sterimol/B2: 2.83222	Sterimol/B3: 4.41502
Sterimol/B4: 4.70735	Sterimol/L: 13.5198

Surface and Volume Properties
Accessible surface: 449.455	Positive charged surface: 283.174	Negative charged surface: 166.28	Volume: 206.875
Hydrophobic surface: 302.648	Hydrophilic surface: 146.807

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.