MMsINC Database Search


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

MMsINC code: MMs00809778

Type: Neutral
Formula: C₁₅H₁₃NO₄

SMILES:

O(Cc1ccccc1)c1ccc(cc1C(O)=O)\C=N/O

InChI:

InChI=1/C15H13NO4/c17-15(18)13-8-12(9-16-19)6-7-14(13)20-10-11-4-2-1-3-5-11/h1-9,19H,10H2,(H,17,18)/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.983 kcal/mol

Physical Properties
Molecular Weight: 271.272 g/mol	logS: -2.99389	SlogP: 3.0383	Reactive groups: 0

Topological Properties
Globularity: 0.0601284	Sterimol/B1: 3.61035	Sterimol/B2: 3.68194	Sterimol/B3: 4.39013
Sterimol/B4: 6.07151	Sterimol/L: 15.5224

Surface and Volume Properties
Accessible surface: 503.142	Positive charged surface: 307.779	Negative charged surface: 195.363	Volume: 252.375
Hydrophobic surface: 315.156	Hydrophilic surface: 187.986

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00809779
CHEMBRIDGE-ZINC04902133