MMsINC Database Search


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MMsINC code: MMs00126635

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O=C1NC(C)=C(C=C1C(=O)NC(C)c1ccccc1)C(OC)=O

InChI:

InChI=1/C17H18N2O4/c1-10(12-7-5-4-6-8-12)18-15(20)14-9-13(17(22)23-3)11(2)19-16(14)21/h4-10H,1-3H3,(H,18,20)(H,19,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1391 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -3.69153	SlogP: 1.4625	Reactive groups: 0

Topological Properties
Globularity: 0.0524288	Sterimol/B1: 2.39972	Sterimol/B2: 3.688	Sterimol/B3: 3.87379
Sterimol/B4: 7.19806	Sterimol/L: 16.6422

Surface and Volume Properties
Accessible surface: 563.686	Positive charged surface: 362.26	Negative charged surface: 201.426	Volume: 295.375
Hydrophobic surface: 427.297	Hydrophilic surface: 136.389

Pharmacophoric Properties
Hydrogen bond donors: 2	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.