MMsINC Database Search


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MMsINC code: MMs00696903

Type: Neutral
Formula: C₁₉H₂₃NO₅

SMILES:

O(C)c1cc(NC(=O)CCCOc2ccc(OC)cc2)ccc1OC

InChI:

InChI=1/C19H23NO5/c1-22-15-7-9-16(10-8-15)25-12-4-5-19(21)20-14-6-11-17(23-2)18(13-14)24-3/h6-11,13H,4-5,12H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.475 kcal/mol

Physical Properties
Molecular Weight: 345.395 g/mol	logS: -3.66652	SlogP: 3.5101	Reactive groups: 0

Topological Properties
Globularity: 0.0122797	Sterimol/B1: 2.63839	Sterimol/B2: 3.19224	Sterimol/B3: 4.02127
Sterimol/B4: 5.55683	Sterimol/L: 22.0958

Surface and Volume Properties
Accessible surface: 659.008	Positive charged surface: 503.363	Negative charged surface: 155.645	Volume: 333.625
Hydrophobic surface: 580.913	Hydrophilic surface: 78.095

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.