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NCID-ZINC01576133

MMsINC code: MMs02234749

Type: Ionized
Formula: C₂₀H₂₁N₂O₆-

SMILES:

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

InChI:

InChI=1/C20H22N2O6/c23-12-17(19(25)26)21-18(24)16(11-14-7-3-1-4-8-14)22-20(27)28-13-15-9-5-2-6-10-15/h1-10,16-17,23H,11-13H2,(H,21,24)(H,22,27)(H,25,26)/p-1/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0952 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.396 g/mol	logS: -3.66352	SlogP: 0.01747	Reactive groups: 0

Topological Properties
Globularity: 0.0733071	Sterimol/B1: 2.46604	Sterimol/B2: 3.0201	Sterimol/B3: 4.05142
Sterimol/B4: 10.8591	Sterimol/L: 17.8801

Surface and Volume Properties
Accessible surface: 668.39	Positive charged surface: 376.73	Negative charged surface: 291.659	Volume: 360.5
Hydrophobic surface: 476.072	Hydrophilic surface: 192.318

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02234748
NCID-ZINC01576133