MMsINC Database Search


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MMsINC code: MMs00835047

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NCc1ccccc1

InChI:

InChI=1/C17H19NO4/c1-20-14-9-13(10-15(21-2)16(14)22-3)17(19)18-11-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8233 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -3.45005	SlogP: 2.9088	Reactive groups: 0

Topological Properties
Globularity: 0.0568843	Sterimol/B1: 1.969	Sterimol/B2: 3.35868	Sterimol/B3: 3.88624
Sterimol/B4: 8.53483	Sterimol/L: 15.8352

Surface and Volume Properties
Accessible surface: 584.159	Positive charged surface: 426.359	Negative charged surface: 157.8	Volume: 296.5
Hydrophobic surface: 517.846	Hydrophilic surface: 66.313

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.