MMsINC Database Search


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MMsINC code: MMs02635903

Type: Neutral
Formula: C₁₁H₁₃NO

SMILES:

O1CC(N=C1C)Cc1ccccc1

InChI:

InChI=1/C11H13NO/c1-9-12-11(8-13-9)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2304 kcal/mol

Physical Properties
Molecular Weight: 175.231 g/mol	logS: -2.07905	SlogP: 2.04627	Reactive groups: 0

Topological Properties
Globularity: 0.0922903	Sterimol/B1: 2.35795	Sterimol/B2: 2.37951	Sterimol/B3: 3.65735
Sterimol/B4: 5.87282	Sterimol/L: 11.9345

Surface and Volume Properties
Accessible surface: 399.664	Positive charged surface: 263.398	Negative charged surface: 136.266	Volume: 185.75
Hydrophobic surface: 370.66	Hydrophilic surface: 29.004

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.