MMsINC Database Search


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MMsINC code: MMs02706110

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

O=C(\C=C\c1c2c([nH]c1C)cccc2)C

InChI:

InChI=1/C13H13NO/c1-9(15)7-8-11-10(2)14-13-6-4-3-5-12(11)13/h3-8,14H,1-2H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0055 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -2.80626	SlogP: 3.07852	Reactive groups: 1

Topological Properties
Globularity: 0.043992	Sterimol/B1: 2.43382	Sterimol/B2: 2.59195	Sterimol/B3: 3.4714
Sterimol/B4: 6.89362	Sterimol/L: 13.6032

Surface and Volume Properties
Accessible surface: 427.909	Positive charged surface: 241.566	Negative charged surface: 180.528	Volume: 208.875
Hydrophobic surface: 359.682	Hydrophilic surface: 68.227

Pharmacophoric Properties
Hydrogen bond donors: 1	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.