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ENAMINE-ZINC03399357

MMsINC code: MMs01419098

Type: Ionized
Formula: C₂₁H₂₃N₂O₅-

SMILES:

O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NCc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C21H24N2O5/c1-14(2)18(23-21(27)28-13-16-6-4-3-5-7-16)19(24)22-12-15-8-10-17(11-9-15)20(25)26/h3-11,14,18H,12-13H2,1-2H3,(H,22,24)(H,23,27)(H,25,26)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5183 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 383.424 g/mol	logS: -4.5089	SlogP: 2.1501	Reactive groups: 0

Topological Properties
Globularity: 0.0574405	Sterimol/B1: 2.63867	Sterimol/B2: 2.72981	Sterimol/B3: 5.10145
Sterimol/B4: 7.20565	Sterimol/L: 21.2792

Surface and Volume Properties
Accessible surface: 696.983	Positive charged surface: 395.109	Negative charged surface: 301.874	Volume: 372.375
Hydrophobic surface: 481.79	Hydrophilic surface: 215.193

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:

MMs01419097
ENAMINE-ZINC03399357