MMsINC Database Search


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MMsINC code: MMs00605370

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(CC(C)C)c1ccc(cc1)CN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C19H19NO3/c1-13(2)12-23-15-9-7-14(8-10-15)11-20-18(21)16-5-3-4-6-17(16)19(20)22/h3-10,13H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7786 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.48376	SlogP: 3.784	Reactive groups: 0

Topological Properties
Globularity: 0.0964476	Sterimol/B1: 3.37663	Sterimol/B2: 3.67796	Sterimol/B3: 4.75863
Sterimol/B4: 5.70092	Sterimol/L: 16.8843

Surface and Volume Properties
Accessible surface: 570.519	Positive charged surface: 352.394	Negative charged surface: 218.124	Volume: 306.375
Hydrophobic surface: 449.891	Hydrophilic surface: 120.628

Pharmacophoric Properties
Hydrogen bond donors: 0	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.