MMsINC Database Search


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MMsINC code: MMs01050075

Type: Neutral
Formula: C₁₆H₁₈N₂O₄

SMILES:

O1CCCC1CNC(=O)c1onc(c1)-c1cc(OC)ccc1

InChI:

InChI=1/C16H18N2O4/c1-20-12-5-2-4-11(8-12)14-9-15(22-18-14)16(19)17-10-13-6-3-7-21-13/h2,4-5,8-9,13H,3,6-7,10H2,1H3,(H,17,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7167 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -3.47086	SlogP: 2.259	Reactive groups: 0

Topological Properties
Globularity: 0.0139843	Sterimol/B1: 2.431	Sterimol/B2: 3.00071	Sterimol/B3: 3.11157
Sterimol/B4: 5.68161	Sterimol/L: 19.5249

Surface and Volume Properties
Accessible surface: 570.135	Positive charged surface: 392.665	Negative charged surface: 177.47	Volume: 284.75
Hydrophobic surface: 469.931	Hydrophilic surface: 100.204

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.