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PEPTECH-ZINC02392126

MMsINC code: MMs02616543

Type: Ionized
Formula: C₂₄H₂₀NO₅-

SMILES:

Oc1ccc(cc1)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(=O)[O-]

InChI:

InChI=1/C24H21NO5/c26-16-11-9-15(10-12-16)22(13-23(27)28)25-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22,26H,13-14H2,(H,25,29)(H,27,28)/p-1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6438 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 402.426 g/mol	logS: -5.6368	SlogP: 3.2075	Reactive groups: 0

Topological Properties
Globularity: 0.0460205	Sterimol/B1: 3.20597	Sterimol/B2: 3.55684	Sterimol/B3: 3.63057
Sterimol/B4: 9.37678	Sterimol/L: 16.5354

Surface and Volume Properties
Accessible surface: 672.96	Positive charged surface: 359.654	Negative charged surface: 304.183	Volume: 379
Hydrophobic surface: 506.923	Hydrophilic surface: 166.037

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:

MMs02616542
PEPTECH-ZINC02392126