MMsINC Database Search


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MMsINC code: MMs01289732

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(C)c1ccccc1C(=O)Nc1cc(C(C)C)c(O)cc1C

InChI:

InChI=1/C18H21NO3/c1-11(2)14-10-15(12(3)9-16(14)20)19-18(21)13-7-5-6-8-17(13)22-4/h5-11,20H,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1524 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -4.39468	SlogP: 4.08492	Reactive groups: 0

Topological Properties
Globularity: 0.064313	Sterimol/B1: 2.06425	Sterimol/B2: 2.74852	Sterimol/B3: 4.40767
Sterimol/B4: 8.92946	Sterimol/L: 14.8096

Surface and Volume Properties
Accessible surface: 561.525	Positive charged surface: 383.72	Negative charged surface: 177.805	Volume: 301.25
Hydrophobic surface: 456.285	Hydrophilic surface: 105.24

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.