MMsINC Database Search


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

MMsINC code: MMs00655914

Type: Neutral
Formula: C₂₀H₁₇NO₃

SMILES:

OC(=O)c1cccc(C)c1NC(=O)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C20H17NO3/c1-13-6-4-11-17(20(23)24)19(13)21-18(22)12-15-9-5-8-14-7-2-3-10-16(14)15/h2-11H,12H2,1H3,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.374 kcal/mol

Physical Properties
Molecular Weight: 319.36 g/mol	logS: -5.42409	SlogP: 4.02759	Reactive groups: 0

Topological Properties
Globularity: 0.128786	Sterimol/B1: 2.39293	Sterimol/B2: 3.37361	Sterimol/B3: 4.3467
Sterimol/B4: 7.79798	Sterimol/L: 14.108

Surface and Volume Properties
Accessible surface: 545.975	Positive charged surface: 316.017	Negative charged surface: 221.884	Volume: 308
Hydrophobic surface: 443.235	Hydrophilic surface: 102.74

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

MMs00655915
CHEMBRIDGE-ZINC01060569