MMsINC Database Search


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MMsINC code: MMs00119568

Type: Neutral
Formula: C₁₆H₁₆N₂O₅

SMILES:

O(CC(=O)Nc1cc(C)c(cc1O)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H16N2O5/c1-10-7-14(15(19)8-11(10)2)17-16(20)9-23-13-5-3-12(4-6-13)18(21)22/h3-8,19H,9H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.542 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -4.80781	SlogP: 2.93474	Reactive groups: 0

Topological Properties
Globularity: 0.0126376	Sterimol/B1: 2.14225	Sterimol/B2: 2.53917	Sterimol/B3: 3.00569
Sterimol/B4: 7.155	Sterimol/L: 18.7952

Surface and Volume Properties
Accessible surface: 562.236	Positive charged surface: 303.363	Negative charged surface: 258.872	Volume: 285.25
Hydrophobic surface: 385.918	Hydrophilic surface: 176.318

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.