MMsINC Database Search


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

MMsINC code: MMs02223523

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

O(C)c1c2c(ccc1OC)cc1c(c2)cncc1

InChI:

InChI=1/C15H13NO2/c1-17-14-4-3-11-7-10-5-6-16-9-12(10)8-13(11)15(14)18-2/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5362 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -3.98326	SlogP: 3.4052	Reactive groups: 0

Topological Properties
Globularity: 0.0216968	Sterimol/B1: 2.25017	Sterimol/B2: 2.8382	Sterimol/B3: 3.83758
Sterimol/B4: 6.10896	Sterimol/L: 14.5937

Surface and Volume Properties
Accessible surface: 456.363	Positive charged surface: 330.071	Negative charged surface: 103.505	Volume: 236
Hydrophobic surface: 426.761	Hydrophilic surface: 29.602

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.