MMsINC Database Search


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MMsINC code: MMs03167210

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

OC(C(NCc1ccccc1)C(O)=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2829 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.24589	SlogP: 0.8766	Reactive groups: 0

Topological Properties
Globularity: 0.0985018	Sterimol/B1: 2.1464	Sterimol/B2: 3.41681	Sterimol/B3: 3.51831
Sterimol/B4: 6.46631	Sterimol/L: 12.2605

Surface and Volume Properties
Accessible surface: 429.856	Positive charged surface: 260.977	Negative charged surface: 168.879	Volume: 206.375
Hydrophobic surface: 280.26	Hydrophilic surface: 149.596

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.