MMsINC Database Search


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MMsINC code: MMs03944194

Type: Neutral
Formula: C₁₄H₁₆N₂O₅

SMILES:

O(C(C)(C)C)C(=O)n1cc(c2cc([N+](=O)[O-])ccc12)CO

InChI:

InChI=1/C14H16N2O5/c1-14(2,3)21-13(18)15-7-9(8-17)11-6-10(16(19)20)4-5-12(11)15/h4-7,17H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6078 kcal/mol

Physical Properties
Molecular Weight: 292.291 g/mol	logS: -3.5758	SlogP: 3.0914	Reactive groups: 0

Topological Properties
Globularity: 0.0500936	Sterimol/B1: 2.37632	Sterimol/B2: 3.94574	Sterimol/B3: 4.87289
Sterimol/B4: 7.28755	Sterimol/L: 15.1036

Surface and Volume Properties
Accessible surface: 517.278	Positive charged surface: 284.806	Negative charged surface: 226.594	Volume: 263.5
Hydrophobic surface: 295.845	Hydrophilic surface: 221.433

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.