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PUBCHEM-ZINC04578265

MMsINC code: MMs03137214

Type: Ionized
Formula: C₁₈H₁₇N₂O₅-

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C(C(C)c1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C18H18N2O5/c1-12(13-5-3-2-4-6-13)16(11-17(21)22)18(23)19-14-7-9-15(10-8-14)20(24)25/h2-10,12,16H,11H2,1H3,(H,19,23)(H,21,22)/p-1/t12-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2609 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 341.343 g/mol	logS: -4.61648	SlogP: 2.0932	Reactive groups: 0

Topological Properties
Globularity: 0.118084	Sterimol/B1: 3.5791	Sterimol/B2: 4.33404	Sterimol/B3: 4.60891
Sterimol/B4: 7.491	Sterimol/L: 15.218

Surface and Volume Properties
Accessible surface: 578.353	Positive charged surface: 272.733	Negative charged surface: 305.621	Volume: 314.375
Hydrophobic surface: 380.468	Hydrophilic surface: 197.885

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03137213
PUBCHEM-ZINC04578265