MMsINC Database Search


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MMsINC code: MMs02104547

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

O=C1N(CC1(C)C)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C13H15NO2/c1-9(15)10-4-6-11(7-5-10)14-8-13(2,3)12(14)16/h4-7H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6434 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -2.22755	SlogP: 2.262	Reactive groups: 0

Topological Properties
Globularity: 0.0583926	Sterimol/B1: 2.70506	Sterimol/B2: 3.61162	Sterimol/B3: 3.62063
Sterimol/B4: 4.73656	Sterimol/L: 14.2646

Surface and Volume Properties
Accessible surface: 445.891	Positive charged surface: 239.58	Negative charged surface: 178.755	Volume: 221.875
Hydrophobic surface: 330.601	Hydrophilic surface: 115.29

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.