MMsINC Database Search


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MMsINC code: MMs02843918

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(C(Cc1ccccc1)(C)C)C(=O)C(N)C

InChI:

InChI=1/C13H19NO2/c1-10(14)12(15)16-13(2,3)9-11-7-5-4-6-8-11/h4-8,10H,9,14H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6138 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.50107	SlogP: 1.89807	Reactive groups: 0

Topological Properties
Globularity: 0.178072	Sterimol/B1: 2.36158	Sterimol/B2: 3.21787	Sterimol/B3: 3.63941
Sterimol/B4: 7.3212	Sterimol/L: 12.0758

Surface and Volume Properties
Accessible surface: 443.826	Positive charged surface: 291.458	Negative charged surface: 152.367	Volume: 233
Hydrophobic surface: 319.435	Hydrophilic surface: 124.391

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.