MMsINC Database Search


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MMsINC code: MMs02093121

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O=C1c2c(nc(C)c(C(OCC)=O)c2-c2ccccc2)CCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8494 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.30084	SlogP: 3.75269	Reactive groups: 0

Topological Properties
Globularity: 0.130227	Sterimol/B1: 2.1104	Sterimol/B2: 4.87095	Sterimol/B3: 5.28708
Sterimol/B4: 7.36027	Sterimol/L: 14.4506

Surface and Volume Properties
Accessible surface: 547.594	Positive charged surface: 371.145	Negative charged surface: 175.526	Volume: 303
Hydrophobic surface: 475.896	Hydrophilic surface: 71.698

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.