MMsINC Database Search


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MMsINC code: MMs00578774

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O1CCOc2cc(NC(=O)COc3ccccc3)c(cc12)C(=O)C

InChI:

InChI=1/C18H17NO5/c1-12(20)14-9-16-17(23-8-7-22-16)10-15(14)19-18(21)11-24-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.568 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -3.99356	SlogP: 2.6779	Reactive groups: 0

Topological Properties
Globularity: 0.0217058	Sterimol/B1: 2.42725	Sterimol/B2: 2.44903	Sterimol/B3: 3.40616
Sterimol/B4: 9.11297	Sterimol/L: 18.1695

Surface and Volume Properties
Accessible surface: 584.324	Positive charged surface: 380.945	Negative charged surface: 203.379	Volume: 300.75
Hydrophobic surface: 487.413	Hydrophilic surface: 96.911

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

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.