MMsINC Database Search


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MMsINC code: MMs00542115

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

O=C1Nc2c(cccc2C)C(=C1)C

InChI:

InChI=1/C11H11NO/c1-7-4-3-5-9-8(2)6-10(13)12-11(7)9/h3-6H,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7379 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -2.70606	SlogP: 2.35042	Reactive groups: 0

Topological Properties
Globularity: 0.0245849	Sterimol/B1: 2.51242	Sterimol/B2: 2.5128	Sterimol/B3: 4.57615
Sterimol/B4: 5.6271	Sterimol/L: 10.7846

Surface and Volume Properties
Accessible surface: 364.017	Positive charged surface: 207.493	Negative charged surface: 156.524	Volume: 173.875
Hydrophobic surface: 298.774	Hydrophilic surface: 65.243

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.