MMsINC Database Search


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MMsINC code: MMs00920116

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

o1nc(cc1-c1cc(O)ccc1)C(=O)NCC(C)C

InChI:

InChI=1/C14H16N2O3/c1-9(2)8-15-14(18)12-7-13(19-16-12)10-4-3-5-11(17)6-10/h3-7,9,17H,8H2,1-2H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7961 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -3.09426	SlogP: 2.433	Reactive groups: 0

Topological Properties
Globularity: 0.0158636	Sterimol/B1: 2.43246	Sterimol/B2: 2.49262	Sterimol/B3: 3.5728
Sterimol/B4: 5.18308	Sterimol/L: 17.4333

Surface and Volume Properties
Accessible surface: 510.346	Positive charged surface: 308.667	Negative charged surface: 201.679	Volume: 250
Hydrophobic surface: 341.55	Hydrophilic surface: 168.796

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.