MMsINC Database Search


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

MMsINC code: MMs03188434

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O(C(=O)c1ccc(cc1)Cn1c2c(cccc2)c(C=O)c1C)C

InChI:

InChI=1/C19H17NO3/c1-13-17(12-21)16-5-3-4-6-18(16)20(13)11-14-7-9-15(10-8-14)19(22)23-2/h3-10,12H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7269 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -4.03792	SlogP: 3.86352	Reactive groups: 1

Topological Properties
Globularity: 0.123486	Sterimol/B1: 2.2515	Sterimol/B2: 3.54027	Sterimol/B3: 4.63382
Sterimol/B4: 8.31194	Sterimol/L: 14.8918

Surface and Volume Properties
Accessible surface: 547.55	Positive charged surface: 331.131	Negative charged surface: 210.604	Volume: 302
Hydrophobic surface: 437.093	Hydrophilic surface: 110.457

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.