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BACHEM-ZINC01576237

MMsINC code: MMs00482328

Type: Ionized
Formula: C₂₀H₁₉N₂O₅-

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCC(=O)N)C(=O)[O-]

InChI:

InChI=1/C20H20N2O5/c21-18(23)10-9-17(19(24)25)22-20(26)27-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H2,21,23)(H,22,26)(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)=51.2551 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 367.381 g/mol	logS: -4.71118	SlogP: 0.9091	Reactive groups: 0

Topological Properties
Globularity: 0.118974	Sterimol/B1: 3.31272	Sterimol/B2: 3.57748	Sterimol/B3: 6.05867
Sterimol/B4: 7.37313	Sterimol/L: 16.028

Surface and Volume Properties
Accessible surface: 632.776	Positive charged surface: 353.598	Negative charged surface: 269.332	Volume: 340.375
Hydrophobic surface: 394.862	Hydrophilic surface: 237.914

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

MMs00482327
BACHEM-ZINC01576237