MMsINC Database Search


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MMsINC code: MMs02410797

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

O(CCC(OC)C)c1cc(O)c2c(c1N)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C19H19NO5/c1-10(24-2)7-8-25-14-9-13(21)15-16(17(14)20)19(23)12-6-4-3-5-11(12)18(15)22/h3-6,9-10,21H,7-8,20H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.707 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -3.96593	SlogP: 2.5536	Reactive groups: 0

Topological Properties
Globularity: 0.0123224	Sterimol/B1: 2.34734	Sterimol/B2: 3.30649	Sterimol/B3: 3.38501
Sterimol/B4: 5.85772	Sterimol/L: 18.3418

Surface and Volume Properties
Accessible surface: 593.427	Positive charged surface: 410.943	Negative charged surface: 182.484	Volume: 316.25
Hydrophobic surface: 412.848	Hydrophilic surface: 180.579

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.