MMsINC Database Search


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MMsINC code: MMs00046318

Type: Neutral
Formula: C₁₁H₉NO₂

SMILES:

O(C(=O)c1cc2c(nccc2)cc1)C

InChI:

InChI=1/C11H9NO2/c1-14-11(13)9-4-5-10-8(7-9)3-2-6-12-10/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.296 kcal/mol

Physical Properties
Molecular Weight: 187.198 g/mol	logS: -2.35515	SlogP: 2.0214	Reactive groups: 0

Topological Properties
Globularity: 0.0069639	Sterimol/B1: 2.37421	Sterimol/B2: 2.37578	Sterimol/B3: 3.78631
Sterimol/B4: 4.51164	Sterimol/L: 13.3517

Surface and Volume Properties
Accessible surface: 395.303	Positive charged surface: 259.102	Negative charged surface: 129.949	Volume: 180.375
Hydrophobic surface: 331.658	Hydrophilic surface: 63.645

Pharmacophoric Properties
Hydrogen bond donors: 0	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.