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NCID-ZINC01576177

MMsINC code: MMs02234792

Type: Ionized
Formula: C₁₆H₁₉N₂O₆-

SMILES:

O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(C(=O)[O-])CO

InChI:

InChI=1/C16H20N2O6/c19-9-12(15(21)22)17-14(20)13-7-4-8-18(13)16(23)24-10-11-5-2-1-3-6-11/h1-3,5-6,12-13,19H,4,7-10H2,(H,17,20)(H,21,22)/p-1/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6475 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 335.336 g/mol	logS: -2.28054	SlogP: -0.719	Reactive groups: 0

Topological Properties
Globularity: 0.108002	Sterimol/B1: 2.71663	Sterimol/B2: 3.82592	Sterimol/B3: 5.25739
Sterimol/B4: 6.77558	Sterimol/L: 16.0927

Surface and Volume Properties
Accessible surface: 594.193	Positive charged surface: 374.254	Negative charged surface: 219.939	Volume: 305.5
Hydrophobic surface: 404.413	Hydrophilic surface: 189.78

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02234791
NCID-ZINC01576177