MMsINC Database Search


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MMsINC code: MMs03040657

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(C(=O)C(N)Cc1c(cccc1C)C)CC

InChI:

InChI=1/C13H19NO2/c1-4-16-13(15)12(14)8-11-9(2)6-5-7-10(11)3/h5-7,12H,4,8,14H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2594 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.79449	SlogP: 1.73631	Reactive groups: 0

Topological Properties
Globularity: 0.0633349	Sterimol/B1: 2.93141	Sterimol/B2: 3.71189	Sterimol/B3: 4.15128
Sterimol/B4: 5.03334	Sterimol/L: 14.2424

Surface and Volume Properties
Accessible surface: 459.619	Positive charged surface: 294.506	Negative charged surface: 165.113	Volume: 232.875
Hydrophobic surface: 365.038	Hydrophilic surface: 94.581

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.