MMsINC Database Search


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MMsINC code: MMs02959556

Type: Neutral
Formula: C₁₅H₁₆N₂O₄

SMILES:

O(CCC)c1ccc(cc1)\C=C\1/C(=O)N(C)C(=O)NC/1=O

InChI:

InChI=1/C15H16N2O4/c1-3-8-21-11-6-4-10(5-7-11)9-12-13(18)16-15(20)17(2)14(12)19/h4-7,9H,3,8H2,1-2H3,(H,16,18,20)/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3024 kcal/mol

Physical Properties
Molecular Weight: 288.303 g/mol	logS: -3.28447	SlogP: 1.567	Reactive groups: 0

Topological Properties
Globularity: 0.0429075	Sterimol/B1: 2.56212	Sterimol/B2: 3.40187	Sterimol/B3: 3.80281
Sterimol/B4: 6.32714	Sterimol/L: 16.0056

Surface and Volume Properties
Accessible surface: 529.004	Positive charged surface: 358.26	Negative charged surface: 170.744	Volume: 269.75
Hydrophobic surface: 363.955	Hydrophilic surface: 165.049

Pharmacophoric Properties
Hydrogen bond donors: 1	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.