MMsINC Database Search


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MMsINC code: MMs02261084

Type: Neutral
Formula: C₁₃H₁₁NO

SMILES:

OCc1[nH]c2c(c1)ccc1c2cccc1

InChI:

InChI=1/C13H11NO/c15-8-11-7-10-6-5-9-3-1-2-4-12(9)13(10)14-11/h1-7,14-15H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8625 kcal/mol

Physical Properties
Molecular Weight: 197.237 g/mol	logS: -3.4766	SlogP: 3.0798	Reactive groups: 0

Topological Properties
Globularity: 0.00681006	Sterimol/B1: 2.37328	Sterimol/B2: 2.37682	Sterimol/B3: 3.58017
Sterimol/B4: 5.4759	Sterimol/L: 13.5115

Surface and Volume Properties
Accessible surface: 406.953	Positive charged surface: 231.401	Negative charged surface: 158.67	Volume: 195.75
Hydrophobic surface: 324.639	Hydrophilic surface: 82.314

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.