MMsINC Database Search


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MMsINC code: MMs01423953

Type: Neutral
Formula: C₁₈H₁₆N₂O₅

SMILES:

O1CC(=O)N(c2c1cccc2)CC(=O)NCc1ccc(cc1)C(O)=O

InChI:

InChI=1/C18H16N2O5/c21-16(19-9-12-5-7-13(8-6-12)18(23)24)10-20-14-3-1-2-4-15(14)25-11-17(20)22/h1-8H,9-11H2,(H,19,21)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2649 kcal/mol

Physical Properties
Molecular Weight: 340.335 g/mol	logS: -3.59007	SlogP: 1.693	Reactive groups: 0

Topological Properties
Globularity: 0.03609	Sterimol/B1: 2.47833	Sterimol/B2: 2.66271	Sterimol/B3: 3.82415
Sterimol/B4: 7.37577	Sterimol/L: 18.195

Surface and Volume Properties
Accessible surface: 586.381	Positive charged surface: 351.218	Negative charged surface: 235.164	Volume: 306.75
Hydrophobic surface: 391.375	Hydrophilic surface: 195.006

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

MMs01423954
ENAMINE-ZINC03407963