MMsINC Database Search


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

MMsINC code: MMs02422802

Type: Neutral
Formula: C₁₀H₇NO₄

SMILES:

O1c2cc(C)c([N+](=O)[O-])cc2C=CC1=O

InChI:

InChI=1/C10H7NO4/c1-6-4-9-7(2-3-10(12)15-9)5-8(6)11(13)14/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6977 kcal/mol

Physical Properties
Molecular Weight: 205.169 g/mol	logS: -3.7217	SlogP: 1.83542	Reactive groups: 0

Topological Properties
Globularity: 0.0161064	Sterimol/B1: 2.38057	Sterimol/B2: 2.50511	Sterimol/B3: 2.73498
Sterimol/B4: 5.71691	Sterimol/L: 11.3301

Surface and Volume Properties
Accessible surface: 368.113	Positive charged surface: 159.556	Negative charged surface: 208.556	Volume: 172.875
Hydrophobic surface: 228.112	Hydrophilic surface: 140.001

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.