MMsINC Database Search


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

MMsINC code: MMs02746938

Type: Neutral
Formula: C₁₄H₁₁NO₃

SMILES:

Oc1ccc(cc1)\C=N\OC(=O)c1ccccc1

InChI:

InChI=1/C14H11NO3/c16-13-8-6-11(7-9-13)10-15-18-14(17)12-4-2-1-3-5-12/h1-10,16H/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1798 kcal/mol

Physical Properties
Molecular Weight: 241.246 g/mol	logS: -3.32027	SlogP: 2.5831	Reactive groups: 0

Topological Properties
Globularity: 0.00123566	Sterimol/B1: 2.09934	Sterimol/B2: 2.23802	Sterimol/B3: 3.62042
Sterimol/B4: 4.17543	Sterimol/L: 16.8513

Surface and Volume Properties
Accessible surface: 484.796	Positive charged surface: 267.199	Negative charged surface: 217.597	Volume: 229
Hydrophobic surface: 368.003	Hydrophilic surface: 116.793

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