MMsINC Database Search


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MMsINC code: MMs02684053

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C(CC)C(=O)Nc1cc([N+](=O)[O-])ccc1C)c1ccccc1

InChI:

InChI=1/C17H18N2O4/c1-3-16(23-14-7-5-4-6-8-14)17(20)18-15-11-13(19(21)22)10-9-12(15)2/h4-11,16H,3H2,1-2H3,(H,18,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.724 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -4.91137	SlogP: 3.69932	Reactive groups: 0

Topological Properties
Globularity: 0.0945602	Sterimol/B1: 2.487	Sterimol/B2: 3.46308	Sterimol/B3: 5.5348
Sterimol/B4: 6.6444	Sterimol/L: 15.8703

Surface and Volume Properties
Accessible surface: 561.832	Positive charged surface: 292.358	Negative charged surface: 269.474	Volume: 296.125
Hydrophobic surface: 426.961	Hydrophilic surface: 134.871

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.