MMsINC Database Search


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MMsINC code: MMs02092844

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O1N=C(CC1COc1ccc2c(cccc2)c1C=O)C(OCC)=O

InChI:

InChI=1/C18H17NO5/c1-2-22-18(21)16-9-13(24-19-16)11-23-17-8-7-12-5-3-4-6-14(12)15(17)10-20/h3-8,10,13H,2,9,11H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.677 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -4.64429	SlogP: 2.7391	Reactive groups: 1

Topological Properties
Globularity: 0.0209082	Sterimol/B1: 2.53028	Sterimol/B2: 3.78021	Sterimol/B3: 4.3604
Sterimol/B4: 5.1167	Sterimol/L: 20.4781

Surface and Volume Properties
Accessible surface: 590.905	Positive charged surface: 361.365	Negative charged surface: 219.111	Volume: 304.125
Hydrophobic surface: 421.783	Hydrophilic surface: 169.122

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.