MMsINC Database Search


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MMsINC code: MMs03217689

Type: Neutral
Formula: C₁₀H₁₄N₂O₃

SMILES:

OC(CNc1ccccc1C(=O)N)CO

InChI:

InChI=1/C10H14N2O3/c11-10(15)8-3-1-2-4-9(8)12-5-7(14)6-13/h1-4,7,12-14H,5-6H2,(H2,11,15)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0278 kcal/mol

Physical Properties
Molecular Weight: 210.233 g/mol	logS: -1.02838	SlogP: -0.4494	Reactive groups: 0

Topological Properties
Globularity: 0.0357852	Sterimol/B1: 2.62024	Sterimol/B2: 3.18665	Sterimol/B3: 3.26299
Sterimol/B4: 6.50196	Sterimol/L: 13.0582

Surface and Volume Properties
Accessible surface: 423.502	Positive charged surface: 282.638	Negative charged surface: 140.864	Volume: 196.875
Hydrophobic surface: 228.662	Hydrophilic surface: 194.84

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.