MMsINC Database Search


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

MMsINC code: MMs03541431

Type: Neutral
Formula: C₂₂H₁₇NO₃

SMILES:

Oc1ccccc1C(=O)c1[nH]c2c(cccc2)c1Cc1ccccc1O

InChI:

InChI=1/C22H17NO3/c24-19-11-5-1-7-14(19)13-17-15-8-2-4-10-18(15)23-21(17)22(26)16-9-3-6-12-20(16)25/h1-12,23-25H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0787 kcal/mol

Physical Properties
Molecular Weight: 343.382 g/mol	logS: -4.97954	SlogP: 4.40087	Reactive groups: 0

Topological Properties
Globularity: 0.157069	Sterimol/B1: 2.96301	Sterimol/B2: 3.3509	Sterimol/B3: 4.09578
Sterimol/B4: 9.10886	Sterimol/L: 13.784

Surface and Volume Properties
Accessible surface: 561.117	Positive charged surface: 306.194	Negative charged surface: 252.271	Volume: 328.875
Hydrophobic surface: 454.714	Hydrophilic surface: 106.403

Pharmacophoric Properties
Hydrogen bond donors: 3	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.