MMsINC Database Search


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MMsINC code: MMs00920296

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

o1nc(cc1-c1ccccc1O)C(=O)N1CCCCC1C

InChI:

InChI=1/C16H18N2O3/c1-11-6-4-5-9-18(11)16(20)13-10-15(21-17-13)12-7-2-3-8-14(12)19/h2-3,7-8,10-11,19H,4-6,9H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.964 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -3.33888	SlogP: 3.0618	Reactive groups: 0

Topological Properties
Globularity: 0.0431014	Sterimol/B1: 1.969	Sterimol/B2: 2.52512	Sterimol/B3: 3.71891
Sterimol/B4: 6.64936	Sterimol/L: 16.0868

Surface and Volume Properties
Accessible surface: 520.492	Positive charged surface: 344.16	Negative charged surface: 176.332	Volume: 272.5
Hydrophobic surface: 418.52	Hydrophilic surface: 101.972

Pharmacophoric Properties
Hydrogen bond donors: 1	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.