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NCID-ZINC01576130

MMsINC code: MMs02234742

Type: Neutral
Formula: C₂₀H₂₂N₂O₆

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)/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8059 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 386.404 g/mol	logS: -3.40307	SlogP: 1.35217	Reactive groups: 0

Topological Properties
Globularity: 0.0644411	Sterimol/B1: 2.19372	Sterimol/B2: 3.37095	Sterimol/B3: 3.89181
Sterimol/B4: 9.46681	Sterimol/L: 18.543

Surface and Volume Properties
Accessible surface: 660.092	Positive charged surface: 402.948	Negative charged surface: 257.144	Volume: 358.5
Hydrophobic surface: 447.934	Hydrophilic surface: 212.158

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02234743
NCID-ZINC01576130