MMsINC Database Search


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

MMsINC code: MMs01624398

Type: Neutral
Formula: C₁₅H₁₃NO₄

SMILES:

O(C(=O)c1cc(C)c([N+](=O)[O-])cc1)c1cc(ccc1)C

InChI:

InChI=1/C15H13NO4/c1-10-4-3-5-13(8-10)20-15(17)12-6-7-14(16(18)19)11(2)9-12/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.112 kcal/mol

Physical Properties
Molecular Weight: 271.272 g/mol	logS: -4.92356	SlogP: 3.43084	Reactive groups: 0

Topological Properties
Globularity: 0.0699767	Sterimol/B1: 2.3918	Sterimol/B2: 3.08944	Sterimol/B3: 4.44392
Sterimol/B4: 4.9645	Sterimol/L: 15.8503

Surface and Volume Properties
Accessible surface: 504.522	Positive charged surface: 251.488	Negative charged surface: 253.034	Volume: 252.875
Hydrophobic surface: 401.336	Hydrophilic surface: 103.186

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.