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BACHEM-ZINC01576071

MMsINC code: MMs00482263

Type: Ionized
Formula: C₂₀H₂₁N₂O₇-

SMILES:

Oc1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(C(=O)[O-])CO

InChI:

InChI=1/C20H22N2O7/c23-11-17(19(26)27)21-18(25)16(10-13-6-8-15(24)9-7-13)22-20(28)29-12-14-4-2-1-3-5-14/h1-9,16-17,23-24H,10-12H2,(H,21,25)(H,22,28)(H,26,27)/p-1/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3145 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 401.395 g/mol	logS: -3.30157	SlogP: -0.27693	Reactive groups: 0

Topological Properties
Globularity: 0.0780475	Sterimol/B1: 2.91754	Sterimol/B2: 3.18324	Sterimol/B3: 4.42942
Sterimol/B4: 9.96097	Sterimol/L: 17.8318

Surface and Volume Properties
Accessible surface: 670.048	Positive charged surface: 377.006	Negative charged surface: 293.042	Volume: 369.25
Hydrophobic surface: 429.232	Hydrophilic surface: 240.816

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00482262
BACHEM-ZINC01576071