MMsINC Database Search


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MMsINC code: MMs00964318

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O=C1CC(Cc2[nH]c(C(OCCC)=O)c(c12)C)c1ccccc1

InChI:

InChI=1/C19H21NO3/c1-3-9-23-19(22)18-12(2)17-15(20-18)10-14(11-16(17)21)13-7-5-4-6-8-13/h4-8,14,20H,3,9-11H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7425 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -3.27975	SlogP: 3.80259	Reactive groups: 0

Topological Properties
Globularity: 0.0408931	Sterimol/B1: 2.50846	Sterimol/B2: 3.72544	Sterimol/B3: 3.74547
Sterimol/B4: 7.33928	Sterimol/L: 18.2195

Surface and Volume Properties
Accessible surface: 590.654	Positive charged surface: 382.196	Negative charged surface: 208.457	Volume: 310.125
Hydrophobic surface: 463.884	Hydrophilic surface: 126.77

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.