MMsINC Database Search


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

MMsINC code: MMs02362677

Type: Neutral
Formula: C₁₀H₇NO₃

SMILES:

O=C1C(c2ccccc2)C(=O)NC1=O

InChI:

InChI=1/C10H7NO3/c12-8-7(9(13)11-10(8)14)6-4-2-1-3-5-6/h1-5,7H,(H,11,13,14)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8138 kcal/mol

Physical Properties
Molecular Weight: 189.17 g/mol	logS: -2.33454	SlogP: -0.0043	Reactive groups: 0

Topological Properties
Globularity: 0.159941	Sterimol/B1: 3.41778	Sterimol/B2: 4.06173	Sterimol/B3: 4.14249
Sterimol/B4: 4.41724	Sterimol/L: 10.9798

Surface and Volume Properties
Accessible surface: 361.229	Positive charged surface: 166.097	Negative charged surface: 195.133	Volume: 165.875
Hydrophobic surface: 191.284	Hydrophilic surface: 169.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.