MMsINC Database Search


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MMsINC code: MMs00559147

Type: Ionized
Formula: C₁₈H₁₇N₂O₆-

SMILES:

O(C)c1ccc(cc1)C(NC(=O)c1cccc([N+](=O)[O-])c1C)CC(=O)[O-]

InChI:

InChI=1/C18H18N2O6/c1-11-14(4-3-5-16(11)20(24)25)18(23)19-15(10-17(21)22)12-6-8-13(26-2)9-7-12/h3-9,15H,10H2,1-2H3,(H,19,23)(H,21,22)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3977 kcal/mol

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

Topological Properties
Globularity: 0.16278	Sterimol/B1: 2.13943	Sterimol/B2: 4.64291	Sterimol/B3: 6.71715
Sterimol/B4: 6.89706	Sterimol/L: 16.6339

Surface and Volume Properties
Accessible surface: 596.382	Positive charged surface: 316.868	Negative charged surface: 279.514	Volume: 320
Hydrophobic surface: 405.439	Hydrophilic surface: 190.943

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

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Parent related molecule:

MMs00559146
CHEMBLOCK-ZINC04580625