MMsINC Database Search


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MMsINC code: MMs02351093

Type: Neutral
Formula: C₁₃H₁₅NO

SMILES:

OC(C(C)C)c1c2c(cccc2)cnc1

InChI:

InChI=1/C13H15NO/c1-9(2)13(15)12-8-14-7-10-5-3-4-6-11(10)12/h3-9,13,15H,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3308 kcal/mol

Physical Properties
Molecular Weight: 201.269 g/mol	logS: -2.50639	SlogP: 3.0197	Reactive groups: 0

Topological Properties
Globularity: 0.105701	Sterimol/B1: 3.26474	Sterimol/B2: 3.4973	Sterimol/B3: 3.56017
Sterimol/B4: 5.89428	Sterimol/L: 11.4289

Surface and Volume Properties
Accessible surface: 399.819	Positive charged surface: 251.378	Negative charged surface: 138.974	Volume: 208.875
Hydrophobic surface: 315.454	Hydrophilic surface: 84.365

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.