MMsINC Database Search


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

MMsINC code: MMs03547386

Type: Neutral
Formula: C₂₀H₁₃NO

SMILES:

Oc1cc2c(c3c4c5c(ccc4[nH]c3cc2)cccc5)cc1

InChI:

InChI=1/C20H13NO/c22-14-7-8-16-13(11-14)6-10-18-20(16)19-15-4-2-1-3-12(15)5-9-17(19)21-18/h1-11,21-22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0836 kcal/mol

Physical Properties
Molecular Weight: 283.33 g/mol	logS: -6.91527	SlogP: 5.3331	Reactive groups: 0

Topological Properties
Globularity: 0.010726	Sterimol/B1: 2.46169	Sterimol/B2: 2.57557	Sterimol/B3: 2.68487
Sterimol/B4: 7.83815	Sterimol/L: 13.3089

Surface and Volume Properties
Accessible surface: 485.161	Positive charged surface: 245.953	Negative charged surface: 206.892	Volume: 272.25
Hydrophobic surface: 411.515	Hydrophilic surface: 73.646

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.