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CHEMBLOCK-ZINC04580741

MMsINC code: MMs00559247

Type: Ionized
Formula: C₁₉H₁₉N₂O₇-

SMILES:

O(CC)c1ccc(cc1OC)C(NC(=O)c1ccc([N+](=O)[O-])cc1)CC(=O)[O-]

InChI:

InChI=1/C19H20N2O7/c1-3-28-16-9-6-13(10-17(16)27-2)15(11-18(22)23)20-19(24)12-4-7-14(8-5-12)21(25)26/h4-10,15H,3,11H2,1-2H3,(H,20,24)(H,22,23)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3732 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 387.368 g/mol	logS: -4.65532	SlogP: 1.7087	Reactive groups: 0

Topological Properties
Globularity: 0.115506	Sterimol/B1: 2.38016	Sterimol/B2: 3.77322	Sterimol/B3: 5.00286
Sterimol/B4: 9.40901	Sterimol/L: 17.8164

Surface and Volume Properties
Accessible surface: 661.148	Positive charged surface: 372.024	Negative charged surface: 289.123	Volume: 349.75
Hydrophobic surface: 429.653	Hydrophilic surface: 231.495

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00559246
CHEMBLOCK-ZINC04580741