MMsINC Database Search


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MMsINC code: MMs00083000

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

O1CCN(CC1)C(=O)Nc1cc(O)ccc1

InChI:

InChI=1/C11H14N2O3/c14-10-3-1-2-9(8-10)12-11(15)13-4-6-16-7-5-13/h1-3,8,14H,4-7H2,(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2576 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -1.25173	SlogP: 1.2563	Reactive groups: 0

Topological Properties
Globularity: 0.0381993	Sterimol/B1: 2.50537	Sterimol/B2: 2.77172	Sterimol/B3: 3.42558
Sterimol/B4: 5.53338	Sterimol/L: 13.3198

Surface and Volume Properties
Accessible surface: 433.668	Positive charged surface: 317.821	Negative charged surface: 115.847	Volume: 209.75
Hydrophobic surface: 335.035	Hydrophilic surface: 98.633

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

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.