MMsINC Database Search


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MMsINC code: MMs01600186

Type: Neutral
Formula: C₁₉H₂₃NO₅

SMILES:

O(CC)c1ccc(cc1)C(=O)COC(=O)c1[nH]c(C)c(C(O)C)c1C

InChI:

InChI=1/C19H23NO5/c1-5-24-15-8-6-14(7-9-15)16(22)10-25-19(23)18-11(2)17(13(4)21)12(3)20-18/h6-9,13,20-21H,5,10H2,1-4H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2833 kcal/mol

Physical Properties
Molecular Weight: 345.395 g/mol	logS: -3.41168	SlogP: 3.21874	Reactive groups: 0

Topological Properties
Globularity: 0.0129724	Sterimol/B1: 3.0327	Sterimol/B2: 3.28715	Sterimol/B3: 3.60947
Sterimol/B4: 5.46376	Sterimol/L: 20.9802

Surface and Volume Properties
Accessible surface: 648.671	Positive charged surface: 417.23	Negative charged surface: 231.442	Volume: 339
Hydrophobic surface: 452.362	Hydrophilic surface: 196.309

Pharmacophoric Properties
Hydrogen bond donors: 2	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.