MMsINC Database Search


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MMsINC code: MMs00483154

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

OC(=O)C(N)Cc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C13H19NO2/c1-13(2,3)10-6-4-9(5-7-10)8-11(14)12(15)16/h4-7,11H,8,14H2,1-3H3,(H,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9177 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -3.12669	SlogP: 1.93847	Reactive groups: 0

Topological Properties
Globularity: 0.0862	Sterimol/B1: 2.50787	Sterimol/B2: 2.79578	Sterimol/B3: 4.51778
Sterimol/B4: 4.59298	Sterimol/L: 13.9929

Surface and Volume Properties
Accessible surface: 457.502	Positive charged surface: 297.751	Negative charged surface: 159.752	Volume: 232.75
Hydrophobic surface: 265.449	Hydrophilic surface: 192.053

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.