MMsINC Database Search


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MMsINC code: MMs02677406

Type: Neutral
Formula: C₁₆H₁₈N₂O₄

SMILES:

O=C1NC(C)=C(C(OC)=O)C(N1C(=O)C)c1ccc(cc1)C

InChI:

InChI=1/C16H18N2O4/c1-9-5-7-12(8-6-9)14-13(15(20)22-4)10(2)17-16(21)18(14)11(3)19/h5-8,14H,1-4H3,(H,17,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4618 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -3.28016	SlogP: 2.15032	Reactive groups: 0

Topological Properties
Globularity: 0.21165	Sterimol/B1: 2.68505	Sterimol/B2: 4.64092	Sterimol/B3: 4.71028
Sterimol/B4: 7.11465	Sterimol/L: 11.8758

Surface and Volume Properties
Accessible surface: 507.91	Positive charged surface: 341.365	Negative charged surface: 166.545	Volume: 279.5
Hydrophobic surface: 411.721	Hydrophilic surface: 96.189

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.