MMsINC Database Search


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MMsINC code: MMs00484527

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

O(C(=O)C(NC(=O)C)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H16N2O5/c1-12(20)18-16(11-13-5-3-2-4-6-13)17(21)24-15-9-7-14(8-10-15)19(22)23/h2-10,16H,11H2,1H3,(H,18,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.718 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -4.53057	SlogP: 2.24757	Reactive groups: 0

Topological Properties
Globularity: 0.0598658	Sterimol/B1: 2.19413	Sterimol/B2: 3.08581	Sterimol/B3: 3.86428
Sterimol/B4: 8.34298	Sterimol/L: 17.5392

Surface and Volume Properties
Accessible surface: 562.858	Positive charged surface: 280.297	Negative charged surface: 282.56	Volume: 298.75
Hydrophobic surface: 422.517	Hydrophilic surface: 140.341

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.