MMsINC Database Search


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MMsINC code: MMs01473148

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

Oc1cc(ccc1C(OCC(=O)NCc1ccccc1)=O)C

InChI:

InChI=1/C17H17NO4/c1-12-7-8-14(15(19)9-12)17(21)22-11-16(20)18-10-13-5-3-2-4-6-13/h2-9,19H,10-11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.649 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.81905	SlogP: 2.44022	Reactive groups: 0

Topological Properties
Globularity: 0.0280938	Sterimol/B1: 2.91046	Sterimol/B2: 3.62643	Sterimol/B3: 3.66477
Sterimol/B4: 5.47706	Sterimol/L: 19.6425

Surface and Volume Properties
Accessible surface: 582.36	Positive charged surface: 354.774	Negative charged surface: 227.586	Volume: 289.5
Hydrophobic surface: 450.291	Hydrophilic surface: 132.069

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.