MMsINC Database Search


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

MMsINC code: MMs01785082

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

OC(=O)Cc1cc2c3c(n(c2cc1)C)cccc3

InChI:

InChI=1/C15H13NO2/c1-16-13-5-3-2-4-11(13)12-8-10(9-15(17)18)6-7-14(12)16/h2-8H,9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1135 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -3.44634	SlogP: 3.31777	Reactive groups: 0

Topological Properties
Globularity: 0.0434112	Sterimol/B1: 2.23591	Sterimol/B2: 2.95578	Sterimol/B3: 3.20269
Sterimol/B4: 7.69245	Sterimol/L: 13.9552

Surface and Volume Properties
Accessible surface: 455.644	Positive charged surface: 273.196	Negative charged surface: 171.051	Volume: 234
Hydrophobic surface: 362.055	Hydrophilic surface: 93.589

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01785083
IBS-ZINC02101188