MMsINC Database Search


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MMsINC code: MMs00069633

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)=68.6552 kcal/mol

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

Topological Properties
Globularity: 0.0824829	Sterimol/B1: 3.504	Sterimol/B2: 3.60913	Sterimol/B3: 4.47924
Sterimol/B4: 7.5052	Sterimol/L: 16.904

Surface and Volume Properties
Accessible surface: 584.315	Positive charged surface: 425.389	Negative charged surface: 158.927	Volume: 329
Hydrophobic surface: 416.574	Hydrophilic surface: 167.741

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.