MMsINC Database Search


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MMsINC code: MMs00847742

Type: Neutral
Formula: C₁₃H₁₁NO

SMILES:

OCc1c2c([nH]c1)c1c(cc2)cccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2733 kcal/mol

Physical Properties
Molecular Weight: 197.237 g/mol	logS: -3.32368	SlogP: 3.0798	Reactive groups: 0

Topological Properties
Globularity: 0.00698332	Sterimol/B1: 2.37342	Sterimol/B2: 2.37668	Sterimol/B3: 4.20423
Sterimol/B4: 4.33137	Sterimol/L: 13.4554

Surface and Volume Properties
Accessible surface: 404.01	Positive charged surface: 224.742	Negative charged surface: 162.661	Volume: 195.625
Hydrophobic surface: 301.757	Hydrophilic surface: 102.253

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.