MMsINC Database Search


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MMsINC code: MMs02255152

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

[O-][n+]1c(cc(cc1C)-c1ccccc1)C

InChI:

InChI=1/C13H13NO/c1-10-8-13(9-11(2)14(10)15)12-6-4-3-5-7-12/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5772 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -3.51319	SlogP: 2.60384	Reactive groups: 0

Topological Properties
Globularity: 0.0136165	Sterimol/B1: 2.25851	Sterimol/B2: 2.51047	Sterimol/B3: 2.51207
Sterimol/B4: 7.14077	Sterimol/L: 12.7795

Surface and Volume Properties
Accessible surface: 413.77	Positive charged surface: 207.461	Negative charged surface: 195.125	Volume: 207.875
Hydrophobic surface: 385.93	Hydrophilic surface: 27.84

Pharmacophoric Properties
Hydrogen bond donors: 0	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.