MMsINC Database Search


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

MMsINC code: MMs01927420

Type: Neutral
Formula: C₂₂H₁₇NO₃

SMILES:

O\1c2c(ccc(OCc3ccc(cc3)C)c2)C(=O)/C/1=C\c1ccncc1

InChI:

InChI=1/C22H17NO3/c1-15-2-4-17(5-3-15)14-25-18-6-7-19-20(13-18)26-21(22(19)24)12-16-8-10-23-11-9-16/h2-13H,14H2,1H3/b21-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.38 kcal/mol

Physical Properties
Molecular Weight: 343.382 g/mol	logS: -5.58255	SlogP: 4.85162	Reactive groups: 1

Topological Properties
Globularity: 0.0238958	Sterimol/B1: 3.42007	Sterimol/B2: 3.59919	Sterimol/B3: 3.65574
Sterimol/B4: 7.27627	Sterimol/L: 20.3716

Surface and Volume Properties
Accessible surface: 636.354	Positive charged surface: 384.782	Negative charged surface: 251.572	Volume: 334.375
Hydrophobic surface: 565.562	Hydrophilic surface: 70.792

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.