MMsINC Database Search


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MMsINC code: MMs00258172

Type: Neutral
Formula: C₁₁H₁₃NO

SMILES:

O=C(NCC=C)c1ccccc1C

InChI:

InChI=1/C11H13NO/c1-3-8-12-11(13)10-7-5-4-6-9(10)2/h3-7H,1,8H2,2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6598 kcal/mol

Physical Properties
Molecular Weight: 175.231 g/mol	logS: -2.50116	SlogP: 1.91082	Reactive groups: 0

Topological Properties
Globularity: 0.0318049	Sterimol/B1: 1.969	Sterimol/B2: 2.71764	Sterimol/B3: 2.80083
Sterimol/B4: 6.84401	Sterimol/L: 12.9624

Surface and Volume Properties
Accessible surface: 400.04	Positive charged surface: 239.175	Negative charged surface: 160.865	Volume: 187.875
Hydrophobic surface: 310.053	Hydrophilic surface: 89.987

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.