MMsINC Database Search


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MMsINC code: MMs02998778

Type: Neutral
Formula: C₁₅H₁₆N₂O₄

SMILES:

O(C)c1ccccc1NCC(O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H16N2O4/c1-21-15-5-3-2-4-13(15)16-10-14(18)11-6-8-12(9-7-11)17(19)20/h2-9,14,16,18H,10H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.384 kcal/mol

Physical Properties
Molecular Weight: 288.303 g/mol	logS: -3.58731	SlogP: 2.8444	Reactive groups: 0

Topological Properties
Globularity: 0.0597089	Sterimol/B1: 2.57261	Sterimol/B2: 3.59142	Sterimol/B3: 3.66427
Sterimol/B4: 7.01505	Sterimol/L: 16.1537

Surface and Volume Properties
Accessible surface: 527.418	Positive charged surface: 302.985	Negative charged surface: 224.433	Volume: 268.125
Hydrophobic surface: 391.18	Hydrophilic surface: 136.238

Pharmacophoric Properties
Hydrogen bond donors: 2	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.