MMsINC Database Search


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MMsINC code: MMs00496700

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(C)c1ccc(N2C(=O)C(NCC(O)c3ccccc3)CC2=O)cc1

InChI:

InChI=1/C19H20N2O4/c1-25-15-9-7-14(8-10-15)21-18(23)11-16(19(21)24)20-12-17(22)13-5-3-2-4-6-13/h2-10,16-17,20,22H,11-12H2,1H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.206 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -3.28173	SlogP: 1.7458	Reactive groups: 0

Topological Properties
Globularity: 0.0543116	Sterimol/B1: 3.10739	Sterimol/B2: 3.10978	Sterimol/B3: 4.79517
Sterimol/B4: 7.12744	Sterimol/L: 18.9915

Surface and Volume Properties
Accessible surface: 613.364	Positive charged surface: 378.087	Negative charged surface: 235.277	Volume: 325.625
Hydrophobic surface: 482.193	Hydrophilic surface: 131.171

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.