MMsINC Database Search


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

MMsINC code: MMs02666432

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2C)c(c1)C(O)=O

InChI:

InChI=1/C19H17NO3/c1-3-23-14-9-7-13(8-10-14)17-11-16(19(21)22)15-6-4-5-12(2)18(15)20-17/h4-11H,3H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6783 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -4.87606	SlogP: 4.30712	Reactive groups: 0

Topological Properties
Globularity: 0.00684503	Sterimol/B1: 2.37746	Sterimol/B2: 2.49672	Sterimol/B3: 5.06917
Sterimol/B4: 6.64739	Sterimol/L: 17.4646

Surface and Volume Properties
Accessible surface: 561.377	Positive charged surface: 327.515	Negative charged surface: 222.209	Volume: 299.25
Hydrophobic surface: 424.35	Hydrophilic surface: 137.027

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:

Ions/Tautomers related molecules

MMs02666433
PUBCHEM-ZINC00373689