MMsINC Database Search


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

MMsINC code: MMs00140231

Type: Neutral
Formula: C₂₀H₁₃NO₃

SMILES:

O1c2c(cc(NC(=O)c3cc4c(cc3)cccc4)cc2)C=CC1=O

InChI:

InChI=1/C20H13NO3/c22-19-10-7-15-12-17(8-9-18(15)24-19)21-20(23)16-6-5-13-3-1-2-4-14(13)11-16/h1-12H,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0372 kcal/mol

Physical Properties
Molecular Weight: 315.328 g/mol	logS: -6.61887	SlogP: 4.0243	Reactive groups: 0

Topological Properties
Globularity: 0.0125528	Sterimol/B1: 2.51073	Sterimol/B2: 2.81044	Sterimol/B3: 3.85252
Sterimol/B4: 4.79093	Sterimol/L: 18.8124

Surface and Volume Properties
Accessible surface: 549.6	Positive charged surface: 272.809	Negative charged surface: 265.976	Volume: 293
Hydrophobic surface: 446.428	Hydrophilic surface: 103.172

Pharmacophoric Properties
Hydrogen bond donors: 1	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.