MMsINC Database Search


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

MMsINC code: MMs02844711

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

o1c2c(nc1-c1ccccc1C)cc(cc2)C(C(O)=O)C

InChI:

InChI=1/C17H15NO3/c1-10-5-3-4-6-13(10)16-18-14-9-12(11(2)17(19)20)7-8-15(14)21-16/h3-9,11H,1-2H3,(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4868 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -5.40711	SlogP: 3.99132	Reactive groups: 0

Topological Properties
Globularity: 0.0472166	Sterimol/B1: 2.10754	Sterimol/B2: 3.34428	Sterimol/B3: 3.76599
Sterimol/B4: 6.43995	Sterimol/L: 16.5069

Surface and Volume Properties
Accessible surface: 520.685	Positive charged surface: 306.096	Negative charged surface: 214.589	Volume: 270.5
Hydrophobic surface: 382.738	Hydrophilic surface: 137.947

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02844712
PUBCHEM-ZINC02003039