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PUBCHEM-ZINC04794484

MMsINC code: MMs03172063

Type: Neutral
Formula: C₁₇H₂₄N₂O₅

SMILES:

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

InChI:

InChI=1/C17H24N2O5/c1-4-11(2)14(15(20)18-12(3)16(21)22)19-17(23)24-10-13-8-6-5-7-9-13/h5-9,11-12,14H,4,10H2,1-3H3,(H,18,20)(H,19,23)(H,21,22)/t11-,12+,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9578 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 336.388 g/mol	logS: -3.34942	SlogP: 2.1832	Reactive groups: 0

Topological Properties
Globularity: 0.0861878	Sterimol/B1: 2.50182	Sterimol/B2: 3.90631	Sterimol/B3: 5.59839
Sterimol/B4: 5.82558	Sterimol/L: 18.094

Surface and Volume Properties
Accessible surface: 600.368	Positive charged surface: 375.845	Negative charged surface: 224.523	Volume: 325
Hydrophobic surface: 386.913	Hydrophilic surface: 213.455

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

MMs03172064
PUBCHEM-ZINC04794484