MMsINC Database Search


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

MMsINC code: MMs00610885

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

O(C)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(OC)=O

InChI:

InChI=1/C18H15NO3/c1-21-13-7-5-6-12(10-13)17-11-15(18(20)22-2)14-8-3-4-9-16(14)19-17/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0544 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -4.80071	SlogP: 3.697	Reactive groups: 0

Topological Properties
Globularity: 0.00645615	Sterimol/B1: 2.37	Sterimol/B2: 2.40841	Sterimol/B3: 5.67251
Sterimol/B4: 6.77164	Sterimol/L: 14.8988

Surface and Volume Properties
Accessible surface: 546.021	Positive charged surface: 351.49	Negative charged surface: 182.606	Volume: 283.625
Hydrophobic surface: 484.382	Hydrophilic surface: 61.639

Pharmacophoric Properties
Hydrogen bond donors: 0	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.