MMsINC Database Search


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MMsINC code: MMs00448612

Type: Neutral
Formula: C₁₂H₁₁NO₂

SMILES:

O(CC=C)C1=CC(=O)Nc2c1cccc2

InChI:

InChI=1/C12H11NO2/c1-2-7-15-11-8-12(14)13-10-6-4-3-5-9(10)11/h2-6,8H,1,7H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1965 kcal/mol

Physical Properties
Molecular Weight: 201.225 g/mol	logS: -2.79783	SlogP: 2.1822	Reactive groups: 0

Topological Properties
Globularity: 0.0196019	Sterimol/B1: 2.14859	Sterimol/B2: 3.05001	Sterimol/B3: 4.08664
Sterimol/B4: 6.10083	Sterimol/L: 13.1818

Surface and Volume Properties
Accessible surface: 413.005	Positive charged surface: 234.354	Negative charged surface: 178.651	Volume: 197.25
Hydrophobic surface: 275.319	Hydrophilic surface: 137.686

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.