MMsINC Database Search


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MMsINC code: MMs02692374

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

O\1c2c(ccc(OCC(OC(C)C)=O)c2)C(=O)/C/1=C/c1cccnc1

InChI:

InChI=1/C19H17NO5/c1-12(2)24-18(21)11-23-14-5-6-15-16(9-14)25-17(19(15)22)8-13-4-3-7-20-10-13/h3-10,12H,11H2,1-2H3/b17-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.553 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -4.40332	SlogP: 3.0282	Reactive groups: 1

Topological Properties
Globularity: 0.0164008	Sterimol/B1: 2.27925	Sterimol/B2: 3.20535	Sterimol/B3: 4.09508
Sterimol/B4: 4.44257	Sterimol/L: 21.0289

Surface and Volume Properties
Accessible surface: 613.636	Positive charged surface: 393.562	Negative charged surface: 220.074	Volume: 314.75
Hydrophobic surface: 485.275	Hydrophilic surface: 128.361

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.