MMsINC Database Search


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MMsINC code: MMs02692766

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

OC(CC)(C(=O)Nc1c(cccc1C)C)C

InChI:

InChI=1/C13H19NO2/c1-5-13(4,16)12(15)14-11-9(2)7-6-8-10(11)3/h6-8,16H,5H2,1-4H3,(H,14,15)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5334 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.56156	SlogP: 2.40294	Reactive groups: 0

Topological Properties
Globularity: 0.0885193	Sterimol/B1: 2.62532	Sterimol/B2: 4.1875	Sterimol/B3: 4.26789
Sterimol/B4: 5.07349	Sterimol/L: 13.3661

Surface and Volume Properties
Accessible surface: 445.136	Positive charged surface: 279.551	Negative charged surface: 165.585	Volume: 232.5
Hydrophobic surface: 354.856	Hydrophilic surface: 90.28

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.