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NCID-ZINC05706995

MMsINC code: MMs02487828

Type: Ionized
Formula: C₂₃H₂₆N₃O₇-

SMILES:

Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)C)C(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C23H27N3O7/c1-14(25-23(32)33-13-17-6-4-3-5-7-17)20(28)26-19(21(29)24-15(2)22(30)31)12-16-8-10-18(27)11-9-16/h3-11,14-15,19,27H,12-13H2,1-2H3,(H,24,29)(H,25,32)(H,26,28)(H,30,31)/p-1/t14-,15+,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3001 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 456.475 g/mol	logS: -4.3311	SlogP: 0.25537	Reactive groups: 0

Topological Properties
Globularity: 0.0773647	Sterimol/B1: 2.06109	Sterimol/B2: 2.89445	Sterimol/B3: 6.22293
Sterimol/B4: 10.1113	Sterimol/L: 20.3866

Surface and Volume Properties
Accessible surface: 785.651	Positive charged surface: 453.531	Negative charged surface: 332.121	Volume: 427.375
Hydrophobic surface: 502.045	Hydrophilic surface: 283.606

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Parent related molecule:

MMs02487827
NCID-ZINC05706995