MMsINC Database Search


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MMsINC code: MMs00295440

Type: Neutral
Formula: C₁₈H₂₃NO₆

SMILES:

OC1(CC(=O)C(C(OCC)=O)C(C1C(OCC)=O)c1cccnc1)C

InChI:

InChI=1/C18H23NO6/c1-4-24-16(21)14-12(20)9-18(3,23)15(17(22)25-5-2)13(14)11-7-6-8-19-10-11/h6-8,10,13-15,23H,4-5,9H2,1-3H3/t13-,14+,15+,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0415 kcal/mol

Physical Properties
Molecular Weight: 349.383 g/mol	logS: -1.50683	SlogP: 1.2476	Reactive groups: 0

Topological Properties
Globularity: 0.233934	Sterimol/B1: 2.44158	Sterimol/B2: 5.84854	Sterimol/B3: 6.25761
Sterimol/B4: 6.39747	Sterimol/L: 15.1147

Surface and Volume Properties
Accessible surface: 583.313	Positive charged surface: 415.099	Negative charged surface: 168.214	Volume: 326
Hydrophobic surface: 401.948	Hydrophilic surface: 181.365

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.