MMsINC Database Search


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MMsINC code: MMs02809559

Type: Neutral
Formula: C₁₅H₁₁NO₂

SMILES:

o1c2c(nc1CC(=O)c1ccccc1)cccc2

InChI:

InChI=1/C15H11NO2/c17-13(11-6-2-1-3-7-11)10-15-16-12-8-4-5-9-14(12)18-15/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6548 kcal/mol

Physical Properties
Molecular Weight: 237.258 g/mol	logS: -3.98099	SlogP: 3.25317	Reactive groups: 0

Topological Properties
Globularity: 0.0543315	Sterimol/B1: 3.61154	Sterimol/B2: 3.72786	Sterimol/B3: 3.95417
Sterimol/B4: 3.95935	Sterimol/L: 15.8248

Surface and Volume Properties
Accessible surface: 470.983	Positive charged surface: 254.723	Negative charged surface: 216.26	Volume: 227.5
Hydrophobic surface: 396.891	Hydrophilic surface: 74.092

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.