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NCID-ZINC04760126

MMsINC code: MMs02401409

Type: Neutral
Formula: C₁₉H₂₈N₂O₅

SMILES:

O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)NC(C(C)C)C(O)=O

InChI:

InChI=1/C19H28N2O5/c1-5-13(4)16(17(22)20-15(12(2)3)18(23)24)21-19(25)26-11-14-9-7-6-8-10-14/h6-10,12-13,15-16H,5,11H2,1-4H3,(H,20,22)(H,21,25)(H,23,24)/t13-,15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6092 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 364.442 g/mol	logS: -3.75296	SlogP: 2.8193	Reactive groups: 0

Topological Properties
Globularity: 0.100412	Sterimol/B1: 2.29901	Sterimol/B2: 3.28025	Sterimol/B3: 5.39916
Sterimol/B4: 7.96494	Sterimol/L: 18.0358

Surface and Volume Properties
Accessible surface: 648.278	Positive charged surface: 417.55	Negative charged surface: 230.728	Volume: 358.75
Hydrophobic surface: 429.004	Hydrophilic surface: 219.274

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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: 1

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Ions/Tautomers related molecules

MMs02401410
NCID-ZINC04760126