MMsINC Database Search


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MMsINC code: MMs03113571

Type: Neutral
Formula: C₁₆H₁₉NO₄

SMILES:

O1N=C(C)\C(=C/c2cc(OCC)c(OCCC)cc2)\C1=O

InChI:

InChI=1/C16H19NO4/c1-4-8-20-14-7-6-12(10-15(14)19-5-2)9-13-11(3)17-21-16(13)18/h6-7,9-10H,4-5,8H2,1-3H3/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.356 kcal/mol

Physical Properties
Molecular Weight: 289.331 g/mol	logS: -4.25342	SlogP: 3.1902	Reactive groups: 0

Topological Properties
Globularity: 0.0660664	Sterimol/B1: 2.16312	Sterimol/B2: 2.87454	Sterimol/B3: 3.88529
Sterimol/B4: 9.68419	Sterimol/L: 15.666

Surface and Volume Properties
Accessible surface: 548.333	Positive charged surface: 354.588	Negative charged surface: 193.745	Volume: 280.75
Hydrophobic surface: 399.385	Hydrophilic surface: 148.948

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.