MMsINC Database Search


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MMsINC code: MMs01584468

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

Oc1ccccc1C(OCC(=O)Nc1ccc(cc1C)C)=O

InChI:

InChI=1/C17H17NO4/c1-11-7-8-14(12(2)9-11)18-16(20)10-22-17(21)13-5-3-4-6-15(13)19/h3-9,19H,10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9017 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -4.03548	SlogP: 2.80454	Reactive groups: 0

Topological Properties
Globularity: 0.0159821	Sterimol/B1: 2.66788	Sterimol/B2: 2.8714	Sterimol/B3: 3.12497
Sterimol/B4: 6.34592	Sterimol/L: 18.0589

Surface and Volume Properties
Accessible surface: 570.136	Positive charged surface: 344.202	Negative charged surface: 225.935	Volume: 288.5
Hydrophobic surface: 455.917	Hydrophilic surface: 114.219

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.