MMsINC Database Search


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MMsINC code: MMs01742889

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O(C)c1cc(C(O)c2ccccc2)c(NC(=O)C)cc1OC

InChI:

InChI=1/C17H19NO4/c1-11(19)18-14-10-16(22-3)15(21-2)9-13(14)17(20)12-7-5-4-6-8-12/h4-10,17,20H,1-3H3,(H,18,19)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.086 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -3.23401	SlogP: 2.8394	Reactive groups: 0

Topological Properties
Globularity: 0.166937	Sterimol/B1: 2.12868	Sterimol/B2: 3.51607	Sterimol/B3: 4.34433
Sterimol/B4: 9.84386	Sterimol/L: 12.8748

Surface and Volume Properties
Accessible surface: 529.113	Positive charged surface: 356.02	Negative charged surface: 173.093	Volume: 289.625
Hydrophobic surface: 442.299	Hydrophilic surface: 86.814

Pharmacophoric Properties
Hydrogen bond donors: 2	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.