MMsINC Database Search


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MMsINC code: MMs02686200

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(CC)c1ccc(cc1)C(NC(=O)c1ccccc1[N+](=O)[O-])C

InChI:

InChI=1/C17H18N2O4/c1-3-23-14-10-8-13(9-11-14)12(2)18-17(20)15-6-4-5-7-16(15)19(21)22/h4-12H,3H2,1-2H3,(H,18,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8786 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -4.79394	SlogP: 3.58	Reactive groups: 0

Topological Properties
Globularity: 0.0526474	Sterimol/B1: 2.94075	Sterimol/B2: 3.65764	Sterimol/B3: 3.75581
Sterimol/B4: 6.60577	Sterimol/L: 16.8469

Surface and Volume Properties
Accessible surface: 568.156	Positive charged surface: 319.147	Negative charged surface: 249.008	Volume: 296.375
Hydrophobic surface: 427.917	Hydrophilic surface: 140.239

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.