MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00592074

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

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

InChI:

InChI=1/C16H15NO4/c1-2-3-12-4-10-15(11-5-12)21-16(18)13-6-8-14(9-7-13)17(19)20/h4-11H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0524 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -5.79353	SlogP: 3.76647	Reactive groups: 0

Topological Properties
Globularity: 0.0330723	Sterimol/B1: 2.6868	Sterimol/B2: 3.44677	Sterimol/B3: 3.86682
Sterimol/B4: 3.88374	Sterimol/L: 18.8876

Surface and Volume Properties
Accessible surface: 539.5	Positive charged surface: 281.736	Negative charged surface: 257.764	Volume: 267.5
Hydrophobic surface: 405.05	Hydrophilic surface: 134.45

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.