MMsINC Database Search


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MMsINC code: MMs02693071

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O(C)c1c(cccc1OC)C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C17H19NO4/c1-20-13-9-7-12(8-10-13)11-18-17(19)14-5-4-6-15(21-2)16(14)22-3/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)=91.922 kcal/mol

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

Topological Properties
Globularity: 0.0411732	Sterimol/B1: 3.28629	Sterimol/B2: 3.33119	Sterimol/B3: 4.25661
Sterimol/B4: 6.36939	Sterimol/L: 18.613

Surface and Volume Properties
Accessible surface: 576.299	Positive charged surface: 426.13	Negative charged surface: 150.169	Volume: 295.75
Hydrophobic surface: 518.735	Hydrophilic surface: 57.564

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.