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NCID-ZINC05608787

MMsINC code: MMs02480394

Type: Ionized
Formula: C₂₆H₂₅N₂O₅-

SMILES:

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

InChI:

InChI=1/C26H26N2O5/c29-24(27-23(25(30)31)17-20-12-6-2-7-13-20)22(16-19-10-4-1-5-11-19)28-26(32)33-18-21-14-8-3-9-15-21/h1-15,22-23H,16-18H2,(H,27,29)(H,28,32)(H,30,31)/p-1/t22-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3816 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 445.495 g/mol	logS: -5.69543	SlogP: 2.26784	Reactive groups: 0

Topological Properties
Globularity: 0.08847	Sterimol/B1: 2.30999	Sterimol/B2: 2.98399	Sterimol/B3: 4.37481
Sterimol/B4: 12.629	Sterimol/L: 17.2928

Surface and Volume Properties
Accessible surface: 758.362	Positive charged surface: 421.913	Negative charged surface: 336.449	Volume: 436.625
Hydrophobic surface: 618.433	Hydrophilic surface: 139.929

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02480393
NCID-ZINC05608787