MMsINC Database Search


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MMsINC code: MMs01465194

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

O(CCOC(=O)C(N1C(=O)c2c(cccc2)C1=O)C)c1ccccc1

InChI:

InChI=1/C19H17NO5/c1-13(19(23)25-12-11-24-14-7-3-2-4-8-14)20-17(21)15-9-5-6-10-16(15)18(20)22/h2-10,13H,11-12H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6623 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -4.51483	SlogP: 2.2933	Reactive groups: 0

Topological Properties
Globularity: 0.0426945	Sterimol/B1: 2.2072	Sterimol/B2: 3.51466	Sterimol/B3: 4.542
Sterimol/B4: 5.69828	Sterimol/L: 19.6489

Surface and Volume Properties
Accessible surface: 609.487	Positive charged surface: 359.231	Negative charged surface: 250.256	Volume: 316.375
Hydrophobic surface: 493.643	Hydrophilic surface: 115.844

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