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MMsINC code: MMs01084180

Type: Ionized
Formula: C₁₆H₁₆N₂O₆-2

SMILES:

O(C)c1cc2c([nH]c(C(=O)[O-])c2CCNC(=O)CCC(=O)[O-])cc1

InChI:

InChI=1/C16H18N2O6/c1-24-9-2-3-12-11(8-9)10(15(18-12)16(22)23)6-7-17-13(19)4-5-14(20)21/h2-3,8,18H,4-7H2,1H3,(H,17,19)(H,20,21)(H,22,23)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3363 kcal/mol

Physical Properties
Molecular Weight: 332.312 g/mol	logS: -2.33566	SlogP: -1.27123	Reactive groups: 0

Topological Properties
Globularity: 0.0279322	Sterimol/B1: 2.52461	Sterimol/B2: 2.85154	Sterimol/B3: 3.23906
Sterimol/B4: 10.6565	Sterimol/L: 16.0297

Surface and Volume Properties
Accessible surface: 578.762	Positive charged surface: 343.351	Negative charged surface: 231.088	Volume: 295.125
Hydrophobic surface: 321.951	Hydrophilic surface: 256.811

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 0

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:

MMs01084179
CHEMSTAR-ZINC03147643