MMsINC Database Search


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

MMsINC code: MMs01534114

Type: Tautomer
Formula: C₁₈H₁₆N₂O₃

SMILES:

O(C)c1ccc(cc1)-c1nn(cc1C(O)=O)Cc1ccccc1

InChI:

InChI=1/C18H16N2O3/c1-23-15-9-7-14(8-10-15)17-16(18(21)22)12-20(19-17)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.922 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -3.89779	SlogP: 3.5716	Reactive groups: 0

Topological Properties
Globularity: 0.0958641	Sterimol/B1: 3.38532	Sterimol/B2: 3.60581	Sterimol/B3: 4.4719
Sterimol/B4: 7.79289	Sterimol/L: 15.4975

Surface and Volume Properties
Accessible surface: 567.047	Positive charged surface: 362.28	Negative charged surface: 204.767	Volume: 294.75
Hydrophobic surface: 441.432	Hydrophilic surface: 125.615

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

Parent related molecule:

MMs01534113
ENAMINE-ZINC04206296