MMsINC Database Search


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MMsINC code: MMs03151421

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

O(C(=O)C(N)c1c2c(ccc1)cccc2)C

InChI:

InChI=1/C13H13NO2/c1-16-13(15)12(14)11-8-4-6-9-5-2-3-7-10(9)11/h2-8,12H,14H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9323 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -3.33585	SlogP: 2.1081	Reactive groups: 0

Topological Properties
Globularity: 0.195742	Sterimol/B1: 2.45613	Sterimol/B2: 2.82765	Sterimol/B3: 4.61493
Sterimol/B4: 6.75439	Sterimol/L: 11.226

Surface and Volume Properties
Accessible surface: 419.313	Positive charged surface: 264.55	Negative charged surface: 146.524	Volume: 212.25
Hydrophobic surface: 336.793	Hydrophilic surface: 82.52

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.