MMsINC Database Search


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MMsINC code: MMs02197927

Type: Neutral
Formula: C₁₃H₁₁NO

SMILES:

OCc1c2c3c(ccc2[nH]c1)cccc3

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4184 kcal/mol

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

Topological Properties
Globularity: 0.00994641	Sterimol/B1: 2.37394	Sterimol/B2: 2.37616	Sterimol/B3: 3.3652
Sterimol/B4: 6.49781	Sterimol/L: 11.2542

Surface and Volume Properties
Accessible surface: 395.759	Positive charged surface: 219.037	Negative charged surface: 159.841	Volume: 197.375
Hydrophobic surface: 288.448	Hydrophilic surface: 107.311

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.