MMsINC Database Search


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MMsINC code: MMs00500627

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

O(C)c1ccc(cc1)CN1C(O)(c2c(cccc2)C1=O)CC(OC)=O

InChI:

InChI=1/C19H19NO5/c1-24-14-9-7-13(8-10-14)12-20-18(22)15-5-3-4-6-16(15)19(20,23)11-17(21)25-2/h3-10,23H,11-12H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2627 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -3.50921	SlogP: 2.6373	Reactive groups: 1

Topological Properties
Globularity: 0.152702	Sterimol/B1: 3.17404	Sterimol/B2: 5.11206	Sterimol/B3: 5.21223
Sterimol/B4: 5.37829	Sterimol/L: 15.9875

Surface and Volume Properties
Accessible surface: 578.717	Positive charged surface: 398.046	Negative charged surface: 180.671	Volume: 320.5
Hydrophobic surface: 490.183	Hydrophilic surface: 88.534

Pharmacophoric Properties
Hydrogen bond donors: 1	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.