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CHEMBLOCK-ZINC04601112

MMsINC code: MMs00560818

Type: Ionized
Formula: C₁₈H₁₇N₂O₇-

SMILES:

O(C)c1cc(ccc1OC)C(NC(=O)c1cc([N+](=O)[O-])ccc1)CC(=O)[O-]

InChI:

InChI=1/C18H18N2O7/c1-26-15-7-6-11(9-16(15)27-2)14(10-17(21)22)19-18(23)12-4-3-5-13(8-12)20(24)25/h3-9,14H,10H2,1-2H3,(H,19,23)(H,21,22)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.038 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 373.341 g/mol	logS: -4.32811	SlogP: 1.3186	Reactive groups: 0

Topological Properties
Globularity: 0.1672	Sterimol/B1: 2.05346	Sterimol/B2: 4.50158	Sterimol/B3: 4.83647
Sterimol/B4: 9.11622	Sterimol/L: 16.1996

Surface and Volume Properties
Accessible surface: 614.63	Positive charged surface: 352.74	Negative charged surface: 261.89	Volume: 333.25
Hydrophobic surface: 399.573	Hydrophilic surface: 215.057

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:

MMs00560817
CHEMBLOCK-ZINC04601112