MMsINC Database Search


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MMsINC code: MMs00626926

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C)c1ccc(cc1)CNC(=O)C(C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H18N2O4/c1-12(14-5-7-15(8-6-14)19(21)22)17(20)18-11-13-3-9-16(23-2)10-4-13/h3-10,12H,11H2,1-2H3,(H,18,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2494 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -4.40276	SlogP: 3.2897	Reactive groups: 0

Topological Properties
Globularity: 0.0530417	Sterimol/B1: 2.31312	Sterimol/B2: 2.35445	Sterimol/B3: 5.09243
Sterimol/B4: 5.38609	Sterimol/L: 19.7614

Surface and Volume Properties
Accessible surface: 579.575	Positive charged surface: 337.369	Negative charged surface: 242.206	Volume: 297.375
Hydrophobic surface: 428.471	Hydrophilic surface: 151.104

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.