MMsINC Database Search


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MMsINC code: MMs02694562

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

O(C(=O)c1ccccc1[N+](=O)[O-])c1ccc(cc1)C(C)C

InChI:

InChI=1/C16H15NO4/c1-11(2)12-7-9-13(10-8-12)21-16(18)14-5-3-4-6-15(14)17(19)20/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -5.79353	SlogP: 3.9374	Reactive groups: 0

Topological Properties
Globularity: 0.036888	Sterimol/B1: 2.50307	Sterimol/B2: 3.78014	Sterimol/B3: 4.59755
Sterimol/B4: 5.38058	Sterimol/L: 16.4188

Surface and Volume Properties
Accessible surface: 514.755	Positive charged surface: 272.642	Negative charged surface: 242.113	Volume: 266.875
Hydrophobic surface: 384.554	Hydrophilic surface: 130.201

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.