MMsINC Database Search


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MMsINC code: MMs03038269

Type: Neutral
Formula: C₁₅H₁₉NO

SMILES:

O=Cc1c2cc(ccc2[nH]c1C(C)(C)C)CC

InChI:

InChI=1/C15H19NO/c1-5-10-6-7-13-11(8-10)12(9-17)14(16-13)15(2,3)4/h6-9,16H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.338 kcal/mol

Physical Properties
Molecular Weight: 229.323 g/mol	logS: -3.58873	SlogP: 3.84027	Reactive groups: 1

Topological Properties
Globularity: 0.0726609	Sterimol/B1: 2.84032	Sterimol/B2: 4.15938	Sterimol/B3: 4.38684
Sterimol/B4: 5.20811	Sterimol/L: 13.8075

Surface and Volume Properties
Accessible surface: 464.985	Positive charged surface: 286.846	Negative charged surface: 171.363	Volume: 244.75
Hydrophobic surface: 331.887	Hydrophilic surface: 133.098

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.