MMsINC Database Search


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MMsINC code: MMs01506598

Type: Neutral
Formula: C₁₉H₂₀N₂O₅

SMILES:

O(C)c1ccccc1C(OCC(=O)Nc1ccc(cc1)C(=O)N(C)C)=O

InChI:

InChI=1/C19H20N2O5/c1-21(2)18(23)13-8-10-14(11-9-13)20-17(22)12-26-19(24)15-6-4-5-7-16(15)25-3/h4-11H,12H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.335 kcal/mol

Physical Properties
Molecular Weight: 356.378 g/mol	logS: -3.85356	SlogP: 2.1925	Reactive groups: 0

Topological Properties
Globularity: 0.0215152	Sterimol/B1: 3.29243	Sterimol/B2: 3.73283	Sterimol/B3: 3.78396
Sterimol/B4: 6.16123	Sterimol/L: 20.2249

Surface and Volume Properties
Accessible surface: 642.201	Positive charged surface: 456.246	Negative charged surface: 185.954	Volume: 336.625
Hydrophobic surface: 523.869	Hydrophilic surface: 118.332

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.