MMsINC Database Search


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MMsINC code: MMs00419174

Type: Neutral
Formula: C₁₆H₁₈N₂O₄

SMILES:

o1cccc1C(=O)Nc1cc(OC)ccc1N1CCOCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.287 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -3.37571	SlogP: 2.3771	Reactive groups: 0

Topological Properties
Globularity: 0.0945754	Sterimol/B1: 2.50779	Sterimol/B2: 3.52341	Sterimol/B3: 3.77575
Sterimol/B4: 9.48751	Sterimol/L: 14.28

Surface and Volume Properties
Accessible surface: 545.251	Positive charged surface: 386.981	Negative charged surface: 158.27	Volume: 284.25
Hydrophobic surface: 470.412	Hydrophilic surface: 74.839

Pharmacophoric Properties
Hydrogen bond donors: 1	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.