MMsINC Database Search


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MMsINC code: MMs00600454

Type: Neutral
Formula: C₁₈H₂₃NO₃

SMILES:

O(C)c1cc(C)c(cc1C)CNc1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H23NO3/c1-12-9-17(21-4)13(2)8-14(12)11-19-15-6-7-16(20-3)18(10-15)22-5/h6-10,19H,11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.047 kcal/mol

Physical Properties
Molecular Weight: 301.386 g/mol	logS: -3.73477	SlogP: 4.20774	Reactive groups: 0

Topological Properties
Globularity: 0.106127	Sterimol/B1: 2.24936	Sterimol/B2: 2.64995	Sterimol/B3: 6.67945
Sterimol/B4: 6.94444	Sterimol/L: 18.0255

Surface and Volume Properties
Accessible surface: 589.632	Positive charged surface: 456.603	Negative charged surface: 133.029	Volume: 310.75
Hydrophobic surface: 551.931	Hydrophilic surface: 37.701

Pharmacophoric Properties
Hydrogen bond donors: 1	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.