MMsINC Database Search


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MMsINC code: MMs00840429

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C19H20N2O4/c22-18(20-17-4-2-1-3-16(17)19(23)24)15-7-5-14(6-8-15)13-21-9-11-25-12-10-21/h1-8H,9-13H2,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.802 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -3.4872	SlogP: 2.7357	Reactive groups: 0

Topological Properties
Globularity: 0.0422391	Sterimol/B1: 3.19955	Sterimol/B2: 3.50242	Sterimol/B3: 4.01069
Sterimol/B4: 6.29716	Sterimol/L: 18.3064

Surface and Volume Properties
Accessible surface: 583.55	Positive charged surface: 397.672	Negative charged surface: 185.878	Volume: 321.5
Hydrophobic surface: 450.559	Hydrophilic surface: 132.991

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.