MMsINC Database Search


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MMsINC code: MMs00105047

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(C(=O)c1cc(OCC)ccc1)c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C17H17NO4/c1-3-21-15-8-4-6-13(10-15)17(20)22-16-9-5-7-14(11-16)18-12(2)19/h4-11H,3H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8794 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -4.08598	SlogP: 3.2629	Reactive groups: 0

Topological Properties
Globularity: 0.0534297	Sterimol/B1: 2.44266	Sterimol/B2: 4.17692	Sterimol/B3: 4.9316
Sterimol/B4: 5.96503	Sterimol/L: 19.6349

Surface and Volume Properties
Accessible surface: 579.569	Positive charged surface: 353.715	Negative charged surface: 225.854	Volume: 289.5
Hydrophobic surface: 466.175	Hydrophilic surface: 113.394

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.