MMsINC Database Search


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MMsINC code: MMs02248629

Type: Neutral
Formula: C₁₂H₁₃NO

SMILES:

Oc1c2c(ccc1C(N)C)cccc2

InChI:

InChI=1/C12H13NO/c1-8(13)10-7-6-9-4-2-3-5-11(9)12(10)14/h2-8,14H,13H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2896 kcal/mol

Physical Properties
Molecular Weight: 187.242 g/mol	logS: -2.89294	SlogP: 2.6606	Reactive groups: 0

Topological Properties
Globularity: 0.0485569	Sterimol/B1: 2.25731	Sterimol/B2: 3.17303	Sterimol/B3: 3.72772
Sterimol/B4: 5.17122	Sterimol/L: 12.0075

Surface and Volume Properties
Accessible surface: 388.358	Positive charged surface: 226.187	Negative charged surface: 151.032	Volume: 193.375
Hydrophobic surface: 284.507	Hydrophilic surface: 103.851

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02248630
NCID-ZINC01594247