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MMsINC code: MMs03925420

Type: Ionized
Formula: C₁₉H₁₈NO₆-

SMILES:

O(C(=O)c1cccc([N+](=O)[O-])c1C(=O)[O-])C(C(CC)c1ccccc1)C

InChI:

InChI=1/C19H19NO6/c1-3-14(13-8-5-4-6-9-13)12(2)26-19(23)15-10-7-11-16(20(24)25)17(15)18(21)22/h4-12,14H,3H2,1-2H3,(H,21,22)/p-1/t12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.607 kcal/mol

Physical Properties
Molecular Weight: 356.354 g/mol	logS: -5.66026	SlogP: 2.6974	Reactive groups: 0

Topological Properties
Globularity: 0.120207	Sterimol/B1: 2.42076	Sterimol/B2: 2.57824	Sterimol/B3: 6.17895
Sterimol/B4: 6.60751	Sterimol/L: 16.5708

Surface and Volume Properties
Accessible surface: 588.976	Positive charged surface: 286.09	Negative charged surface: 302.885	Volume: 330.375
Hydrophobic surface: 396.76	Hydrophilic surface: 192.216

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03925419
SIAL-ZINC04789964