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NCID-ZINC05028517

MMsINC code: MMs02429670

Type: Neutral
Formula: C₂₅H₂₇N₅O₁₀

SMILES:

O(C(=O)CNC(=O)C1N(CC(O)C1)C(=O)CNC(=O)CNC(OCc1ccccc1)=O)c1cc
c([N+](=O)[O-])cc1

InChI:

InChI=1/C25H27N5O10/c31-18-10-20(24(35)27-13-23(34)40-19-8-6-17(7-9-19)30(37)38)29(14-18)22(33)12-26-21(32)11-28-25(36)39-15-16-4-2-1-3-5-16/h1-9,18,20,31H,10-15H2,(H,26,32)(H,27,35)(H,28,36)/t18-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.072 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 557.516 g/mol	logS: -5.09835	SlogP: -0.1128	Reactive groups: 0

Topological Properties
Globularity: 0.0187544	Sterimol/B1: 3.60216	Sterimol/B2: 3.7812	Sterimol/B3: 4.40231
Sterimol/B4: 8.73683	Sterimol/L: 29.9007

Surface and Volume Properties
Accessible surface: 923.298	Positive charged surface: 550.175	Negative charged surface: 373.123	Volume: 482.625
Hydrophobic surface: 563.824	Hydrophilic surface: 359.474

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.