MMsINC Database Search


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MMsINC code: MMs01525708

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

Oc1ccccc1C(OCC(=O)NCCc1ccccc1)=O

InChI:

InChI=1/C17H17NO4/c19-15-9-5-4-8-14(15)17(21)22-12-16(20)18-11-10-13-6-2-1-3-7-13/h1-9,19H,10-12H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1228 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.4066	SlogP: 1.90787	Reactive groups: 0

Topological Properties
Globularity: 0.0287235	Sterimol/B1: 3.58383	Sterimol/B2: 3.61091	Sterimol/B3: 3.69119
Sterimol/B4: 4.95143	Sterimol/L: 19.3457

Surface and Volume Properties
Accessible surface: 577.411	Positive charged surface: 350.65	Negative charged surface: 226.76	Volume: 288.125
Hydrophobic surface: 449.202	Hydrophilic surface: 128.209

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.