MMsINC Database Search


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MMsINC code: MMs02709039

Type: Neutral
Formula: C₁₂H₁₁NO

SMILES:

O=C(C1CC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H11NO/c14-12(8-5-6-8)10-7-13-11-4-2-1-3-9(10)11/h1-4,7-8,13H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2925 kcal/mol

Physical Properties
Molecular Weight: 185.226 g/mol	logS: -2.28855	SlogP: 2.7606	Reactive groups: 0

Topological Properties
Globularity: 0.0342	Sterimol/B1: 2.47444	Sterimol/B2: 2.74634	Sterimol/B3: 2.83427
Sterimol/B4: 5.89735	Sterimol/L: 12.5971

Surface and Volume Properties
Accessible surface: 395.232	Positive charged surface: 213.445	Negative charged surface: 175.944	Volume: 189.375
Hydrophobic surface: 281.536	Hydrophilic surface: 113.696

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.