MMsINC Database Search


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MMsINC code: MMs02638973

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

O(C)c1cc2c3c([nH]c2cc1)C(O)CCC3

InChI:

InChI=1/C13H15NO2/c1-16-8-5-6-11-10(7-8)9-3-2-4-12(15)13(9)14-11/h5-7,12,14-15H,2-4H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.044 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -2.23651	SlogP: 2.64167	Reactive groups: 0

Topological Properties
Globularity: 0.0356994	Sterimol/B1: 2.87198	Sterimol/B2: 3.14308	Sterimol/B3: 3.19395
Sterimol/B4: 4.96805	Sterimol/L: 13.7675

Surface and Volume Properties
Accessible surface: 431.526	Positive charged surface: 314.428	Negative charged surface: 110.439	Volume: 214.75
Hydrophobic surface: 349.002	Hydrophilic surface: 82.524

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: no related molecules available.