MMsINC Database Search


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MMsINC code: MMs00277995

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1cc(ccc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.096 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.7679	SlogP: 3.1587	Reactive groups: 0

Topological Properties
Globularity: 0.0261334	Sterimol/B1: 2.39059	Sterimol/B2: 3.69941	Sterimol/B3: 4.31283
Sterimol/B4: 5.84963	Sterimol/L: 17.0641

Surface and Volume Properties
Accessible surface: 558.379	Positive charged surface: 371.462	Negative charged surface: 186.917	Volume: 288
Hydrophobic surface: 462.062	Hydrophilic surface: 96.317

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.