MMsINC Database Search


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MMsINC code: MMs00115593

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

O=Cc1c2c(n(CC=C)c1C)cccc2

InChI:

InChI=1/C13H13NO/c1-3-8-14-10(2)12(9-15)11-6-4-5-7-13(11)14/h3-7,9H,1,8H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7539 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -2.38452	SlogP: 3.21462	Reactive groups: 1

Topological Properties
Globularity: 0.088434	Sterimol/B1: 2.518	Sterimol/B2: 2.54427	Sterimol/B3: 3.41591
Sterimol/B4: 7.78757	Sterimol/L: 10.7957

Surface and Volume Properties
Accessible surface: 410.689	Positive charged surface: 228.082	Negative charged surface: 176.792	Volume: 210.375
Hydrophobic surface: 296.565	Hydrophilic surface: 114.124

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.