MMsINC Database Search


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MMsINC code: MMs02422930

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

OC1(c2c(N(Cc3ccccc3)C1=O)cccc2)CC(OCC)=O

InChI:

InChI=1/C19H19NO4/c1-2-24-17(21)12-19(23)15-10-6-7-11-16(15)20(18(19)22)13-14-8-4-3-5-9-14/h3-11,23H,2,12-13H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5968 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -3.78604	SlogP: 2.9521	Reactive groups: 1

Topological Properties
Globularity: 0.143515	Sterimol/B1: 2.41853	Sterimol/B2: 5.11162	Sterimol/B3: 5.24346
Sterimol/B4: 7.0174	Sterimol/L: 13.9285

Surface and Volume Properties
Accessible surface: 567.035	Positive charged surface: 353.635	Negative charged surface: 213.399	Volume: 313.25
Hydrophobic surface: 459.265	Hydrophilic surface: 107.77

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.