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NCID-ZINC01640324

MMsINC code: MMs02282374

Type: Neutral
Formula: C₁₇H₂₄N₂O₅

SMILES:

O(Cc1ccccc1)C(=O)NC(C(=O)NC(CCCC)C(O)=O)C

InChI:

InChI=1/C17H24N2O5/c1-3-4-10-14(16(21)22)19-15(20)12(2)18-17(23)24-11-13-8-6-5-7-9-13/h5-9,12,14H,3-4,10-11H2,1-2H3,(H,18,23)(H,19,20)(H,21,22)/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4932 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 336.388 g/mol	logS: -3.66287	SlogP: 2.3273	Reactive groups: 0

Topological Properties
Globularity: 0.0614415	Sterimol/B1: 1.969	Sterimol/B2: 3.96268	Sterimol/B3: 4.00914
Sterimol/B4: 8.47473	Sterimol/L: 18.8606

Surface and Volume Properties
Accessible surface: 642.67	Positive charged surface: 416.094	Negative charged surface: 226.576	Volume: 329
Hydrophobic surface: 426.261	Hydrophilic surface: 216.409

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02282375
NCID-ZINC01640324