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PUBCHEM-ZINC05668889

MMsINC code: MMs03341090

Type: Ionized
Formula: C₁₈H₁₉N₂O₇-

SMILES:

O=C1C(C(=O)C)C(N(CCCCCC(=O)[O-])C1=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H20N2O7/c1-11(21)15-16(12-6-8-13(9-7-12)20(26)27)19(18(25)17(15)24)10-4-2-3-5-14(22)23/h6-9,15-16H,2-5,10H2,1H3,(H,22,23)/p-1/t15-,16+/m1/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5235 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 375.357 g/mol	logS: -3.53415	SlogP: 0.6582	Reactive groups: 0

Topological Properties
Globularity: 0.146915	Sterimol/B1: 2.06923	Sterimol/B2: 4.34185	Sterimol/B3: 6.2408
Sterimol/B4: 8.3884	Sterimol/L: 16.0957

Surface and Volume Properties
Accessible surface: 610.856	Positive charged surface: 304.953	Negative charged surface: 305.903	Volume: 333
Hydrophobic surface: 323.178	Hydrophilic surface: 287.678

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs03341089
PUBCHEM-ZINC05668889