MMsINC Database Search


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MMsINC code: MMs00559112

Type: Ionized
Formula: C₁₈H₁₇N₂O₆-

SMILES:

O(C)c1ccc(cc1)C(NC(=O)c1cc([N+](=O)[O-])c(cc1)C)CC(=O)[O-]

InChI:

InChI=1/C18H18N2O6/c1-11-3-4-13(9-16(11)20(24)25)18(23)19-15(10-17(21)22)12-5-7-14(26-2)8-6-12/h3-9,15H,10H2,1-2H3,(H,19,23)(H,21,22)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9851 kcal/mol

Physical Properties
Molecular Weight: 357.342 g/mol	logS: -4.4382	SlogP: 1.61842	Reactive groups: 0

Topological Properties
Globularity: 0.119528	Sterimol/B1: 2.97777	Sterimol/B2: 3.82045	Sterimol/B3: 5.58687
Sterimol/B4: 7.95254	Sterimol/L: 16.327

Surface and Volume Properties
Accessible surface: 598.314	Positive charged surface: 319.063	Negative charged surface: 279.251	Volume: 322.5
Hydrophobic surface: 405.23	Hydrophilic surface: 193.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00559111
CHEMBLOCK-ZINC04580581