MMsINC Database Search


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MMsINC code: MMs00229178

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

O1CCCC1CNC(=O)C1ON=C(C1)c1ccccc1O

InChI:

InChI=1/C15H18N2O4/c18-13-6-2-1-5-11(13)12-8-14(21-17-12)15(19)16-9-10-4-3-7-20-10/h1-2,5-6,10,14,18H,3-4,7-9H2,(H,16,19)/t10-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5198 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -2.45374	SlogP: 1.1804	Reactive groups: 0

Topological Properties
Globularity: 0.0272541	Sterimol/B1: 2.5535	Sterimol/B2: 3.16983	Sterimol/B3: 3.29174
Sterimol/B4: 6.78493	Sterimol/L: 16.9946

Surface and Volume Properties
Accessible surface: 546.856	Positive charged surface: 369.022	Negative charged surface: 177.834	Volume: 272.625
Hydrophobic surface: 409.103	Hydrophilic surface: 137.753

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.