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CHEMBRIDGE-ZINC04915954

MMsINC code: MMs00811383

Type: Ionized
Formula: C₂₂H₂₃N₂O₅-

SMILES:

O(CC(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C22H24N2O5/c25-20(15-29-17-10-5-2-6-11-17)24-13-7-12-19(24)21(26)23-18(22(27)28)14-16-8-3-1-4-9-16/h1-6,8-11,18-19H,7,12-15H2,(H,23,26)(H,27,28)/p-1/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.76 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.435 g/mol	logS: -4.31245	SlogP: 0.53377	Reactive groups: 0

Topological Properties
Globularity: 0.0818775	Sterimol/B1: 2.36585	Sterimol/B2: 3.17173	Sterimol/B3: 4.36726
Sterimol/B4: 9.79841	Sterimol/L: 17.3548

Surface and Volume Properties
Accessible surface: 630.344	Positive charged surface: 370.186	Negative charged surface: 260.158	Volume: 379.125
Hydrophobic surface: 503.334	Hydrophilic surface: 127.01

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00811382
CHEMBRIDGE-ZINC04915954