MMsINC Database Search


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MMsINC code: MMs03067170

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(C)c1ccccc1-c1[nH]c2c(ccc(C)c2C)c1CC(O)=O

InChI:

InChI=1/C19H19NO3/c1-11-8-9-13-15(10-17(21)22)19(20-18(13)12(11)2)14-6-4-5-7-16(14)23-3/h4-9,20H,10H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1253 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.7856	SlogP: 4.08741	Reactive groups: 0

Topological Properties
Globularity: 0.114133	Sterimol/B1: 3.74982	Sterimol/B2: 3.98346	Sterimol/B3: 5.00082
Sterimol/B4: 5.4853	Sterimol/L: 14.4327

Surface and Volume Properties
Accessible surface: 536.234	Positive charged surface: 342.88	Negative charged surface: 190	Volume: 303.375
Hydrophobic surface: 455.039	Hydrophilic surface: 81.195

Pharmacophoric Properties
Hydrogen bond donors: 3	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.