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ENAMINE-ZINC06831365

MMsINC code: MMs01701154

Type: Ionized
Formula: C₂₀H₁₉N₂O₅-

SMILES:

O(CC)c1ccc(N2C(=O)C(Nc3ccc(cc3)CC(=O)[O-])CC2=O)cc1

InChI:

InChI=1/C20H20N2O5/c1-2-27-16-9-7-15(8-10-16)22-18(23)12-17(20(22)26)21-14-5-3-13(4-6-14)11-19(24)25/h3-10,17,21H,2,11-12H2,1H3,(H,24,25)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0569 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 367.381 g/mol	logS: -4.15876	SlogP: 1.12167	Reactive groups: 0

Topological Properties
Globularity: 0.0441339	Sterimol/B1: 3.57868	Sterimol/B2: 3.6058	Sterimol/B3: 3.79884
Sterimol/B4: 7.7466	Sterimol/L: 19.378

Surface and Volume Properties
Accessible surface: 642.612	Positive charged surface: 366.348	Negative charged surface: 276.264	Volume: 344
Hydrophobic surface: 451.038	Hydrophilic surface: 191.574

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs01701153
ENAMINE-ZINC06831365