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CHEMBRIDGE-ZINC04117652

MMsINC code: MMs00762008

Type: Neutral
Formula: C₁₆H₂₀N₂O₆

SMILES:

OC(=O)C(NC(=O)C(NC(=O)C)Cc1ccccc1)CCC(O)=O

InChI:

InChI=1/C16H20N2O6/c1-10(19)17-13(9-11-5-3-2-4-6-11)15(22)18-12(16(23)24)7-8-14(20)21/h2-6,12-13H,7-9H2,1H3,(H,17,19)(H,18,22)(H,20,21)(H,23,24)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0814 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 336.344 g/mol	logS: -1.84778	SlogP: 0.16797	Reactive groups: 0

Topological Properties
Globularity: 0.145299	Sterimol/B1: 2.52742	Sterimol/B2: 2.70056	Sterimol/B3: 6.30412
Sterimol/B4: 8.75165	Sterimol/L: 15.1639

Surface and Volume Properties
Accessible surface: 584.285	Positive charged surface: 348.396	Negative charged surface: 235.889	Volume: 307.25
Hydrophobic surface: 340.069	Hydrophilic surface: 244.216

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs00762009
CHEMBRIDGE-ZINC04117652