MMsINC Database Search


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MMsINC code: MMs00581819

Type: Neutral
Formula: C₁₃H₁₇NO

SMILES:

Oc1cc2c(N(C)C(C=C2C)(C)C)cc1

InChI:

InChI=1/C13H17NO/c1-9-8-13(2,3)14(4)12-6-5-10(15)7-11(9)12/h5-8,15H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.877 kcal/mol

Physical Properties
Molecular Weight: 203.285 g/mol	logS: -2.56338	SlogP: 3.0239	Reactive groups: 0

Topological Properties
Globularity: 0.233375	Sterimol/B1: 2.15155	Sterimol/B2: 3.28839	Sterimol/B3: 4.29904
Sterimol/B4: 7.39408	Sterimol/L: 11.6318

Surface and Volume Properties
Accessible surface: 414.216	Positive charged surface: 292.494	Negative charged surface: 121.722	Volume: 214.375
Hydrophobic surface: 323.202	Hydrophilic surface: 91.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.